2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide

C208H288F3N7O10S2 — CID 158140088

IUPAC2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CN(C)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H17NO.C12H19N.C12H18O2S.2C11H15NO.3C11H13N.C11H16O2S.3C11H16O.3C11H16.3C10H13F.C10H14/c1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9/h5-8H,1-4H3,(H,13,14);6-9H,1-5H3;5-8H,9H2,1-4H3;2*4-7H,1-3H3,(H2,12,13);2*5-8H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;3*5-8H,1-4H3;3*5-8H,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3
InChIKeyFTVCRFKXEIKNGF-UHFFFAOYSA-N
MW3167.76 g/mol
LogP56.21
Rot. Bonds10

About 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide

2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide (PubChem CID 158140088) has the molecular formula C208H288F3N7O10S2 and a molecular weight of 3167.76 g/mol. Its IUPAC name is 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide.

Molecular Properties

Compound Name2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide
PubChem CID158140088
Molecular FormulaC208H288F3N7O10S2
Molecular Weight3167.76 g/mol
Exact Mass3165.16
IUPAC Name2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CN(C)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H17NO.C12H19N.C12H18O2S.2C11H15NO.3C11H13N.C11H16O2S.3C11H16O.3C11H16.3C10H13F.C10H14/c1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9/h5-8H,1-4H3,(H,13,14);6-9H,1-5H3;5-8H,9H2,1-4H3;2*4-7H,1-3H3,(H2,12,13);2*5-8H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;3*5-8H,1-4H3;3*5-8H,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3
InChIKeyFTVCRFKXEIKNGF-UHFFFAOYSA-N
XLogP56.21
TPSA247.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003167.76
LogP ≤ 556.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide?
The IUPAC name of 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide (CID 158140088) is 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide.
What is the SMILES notation for 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide?
The canonical SMILES for 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide is CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(CS(C)(=O)=O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CN(C)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide?
The InChIKey is FTVCRFKXEIKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H19N.C12H18O2S.2C11H15NO.3C11H13N.C11H16O2S.3C11H16O.3C11H16.3C10H13F.C10H14/c1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-12(2,3)11-7-5-6-10(8-11)9-15(4,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9/h5-8H,1-4H3,(H,13,14);6-9H,1-5H3;5-8H,9H2,1-4H3;2*4-7H,1-3H3,(H2,12,13);2*5-8H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;3*5-8H,1-4H3;3*5-8H,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3.
What are the key properties of 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide?
2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide has a molecular weight of 3167.76 g/mol, XLogP of 56.21, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 158140088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).