3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate

C144H194Cl2F3N3O10 — CID 162236615

IUPAC3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(C)(C)O)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1ccccc1Cl.COC(=O)c1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C
InChIInChI=1S/C13H20O.C12H16O2.C11H13F3.C11H15NO.2C11H13N.C11H14O2.4C11H16O.2C10H13Cl/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)14;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)9-6-4-5-8(7-9)10(12)13;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;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11/h6-9,14H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;4-7H,1-3H3,(H,12,13);2*5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;2*4-7H,1-3H3
InChIKeyZWDJMXCWBBCDHE-UHFFFAOYSA-N
MW2255.05 g/mol
LogP38.68
Rot. Bonds8

About 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate

3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate (PubChem CID 162236615) has the molecular formula C144H194Cl2F3N3O10 and a molecular weight of 2255.05 g/mol. Its IUPAC name is 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate.

Molecular Properties

Compound Name3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate
PubChem CID162236615
Molecular FormulaC144H194Cl2F3N3O10
Molecular Weight2255.05 g/mol
Exact Mass2252.41
IUPAC Name3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(C)(C)O)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1ccccc1Cl.COC(=O)c1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C
InChIInChI=1S/C13H20O.C12H16O2.C11H13F3.C11H15NO.2C11H13N.C11H14O2.4C11H16O.2C10H13Cl/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)14;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)9-6-4-5-8(7-9)10(12)13;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;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11/h6-9,14H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;4-7H,1-3H3,(H,12,13);2*5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;2*4-7H,1-3H3
InChIKeyZWDJMXCWBBCDHE-UHFFFAOYSA-N
XLogP38.68
TPSA233.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.05
LogP ≤ 538.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate?
The IUPAC name of 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate (CID 162236615) is 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate.
What is the SMILES notation for 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate?
The canonical SMILES for 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate is CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(C)(C)O)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1ccccc1Cl.COC(=O)c1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.
What is the InChIKey of 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate?
The InChIKey is ZWDJMXCWBBCDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C12H16O2.C11H13F3.C11H15NO.2C11H13N.C11H14O2.4C11H16O.2C10H13Cl/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)14;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)9-6-4-5-8(7-9)10(12)13;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;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11/h6-9,14H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;4-7H,1-3H3,(H,12,13);2*5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;2*4-7H,1-3H3.
What are the key properties of 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate?
3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate has a molecular weight of 2255.05 g/mol, XLogP of 38.68, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzamide;3-tert-butylbenzoic acid;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;2-(4-tert-butylphenyl)propan-2-ol;1-tert-butyl-4-(trifluoromethyl)benzene;methyl 3-tert-butylbenzoate is sourced from PubChem (CID 162236615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).