4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate

C145H195F2N5O10 — CID 165015866

IUPAC4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate
SMILESCC(C)(C)C(=O)c1ccccc1.CC(C)(C)CN1C(=O)c2ccccc2C1=O.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N(c2ccccn2)c2ccccn2)cc1.CC(C)(C)c1ccccc1CO.CN(C)c1ccc(C(C)(C)C)cc1.COC(=O)c1ccc(C(C)(C)C)cc1.COc1cc(OC)cc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H21N3.C13H15NO2.C12H19N.C12H18O2.C12H16O2.3C11H16O.C11H14O.2C11H16.C10H12F2/c1-20(2,3)16-10-12-17(13-11-16)23(18-8-4-6-14-21-18)19-9-5-7-15-22-19;1-13(2,3)8-14-11(15)9-6-4-5-7-10(9)12(14)16;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)9-6-10(13-4)8-11(7-9)14-5;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)10(12)9-7-5-4-6-8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7/h4-15H,1-3H3;4-7H,8H2,1-3H3;6-9H,1-5H3;6-8H,1-5H3;5-8H,1-4H3;5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3
InChIKeyKKDGNTVZISVDSQ-UHFFFAOYSA-N
MW2206.18 g/mol
LogP37.10
Rot. Bonds12

About 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate

4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate (PubChem CID 165015866) has the molecular formula C145H195F2N5O10 and a molecular weight of 2206.18 g/mol. Its IUPAC name is 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate
PubChem CID165015866
Molecular FormulaC145H195F2N5O10
Molecular Weight2206.18 g/mol
Exact Mass2204.49
IUPAC Name4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate
SMILESCC(C)(C)C(=O)c1ccccc1.CC(C)(C)CN1C(=O)c2ccccc2C1=O.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N(c2ccccn2)c2ccccn2)cc1.CC(C)(C)c1ccccc1CO.CN(C)c1ccc(C(C)(C)C)cc1.COC(=O)c1ccc(C(C)(C)C)cc1.COc1cc(OC)cc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H21N3.C13H15NO2.C12H19N.C12H18O2.C12H16O2.3C11H16O.C11H14O.2C11H16.C10H12F2/c1-20(2,3)16-10-12-17(13-11-16)23(18-8-4-6-14-21-18)19-9-5-7-15-22-19;1-13(2,3)8-14-11(15)9-6-4-5-7-10(9)12(14)16;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)9-6-10(13-4)8-11(7-9)14-5;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)10(12)9-7-5-4-6-8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7/h4-15H,1-3H3;4-7H,8H2,1-3H3;6-9H,1-5H3;6-8H,1-5H3;5-8H,1-4H3;5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3
InChIKeyKKDGNTVZISVDSQ-UHFFFAOYSA-N
XLogP37.10
TPSA181.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002206.18
LogP ≤ 537.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate?
The IUPAC name of 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate (CID 165015866) is 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate.
What is the SMILES notation for 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate?
The canonical SMILES for 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate is CC(C)(C)C(=O)c1ccccc1.CC(C)(C)CN1C(=O)c2ccccc2C1=O.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(N(c2ccccn2)c2ccccn2)cc1.CC(C)(C)c1ccccc1CO.CN(C)c1ccc(C(C)(C)C)cc1.COC(=O)c1ccc(C(C)(C)C)cc1.COc1cc(OC)cc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate?
The InChIKey is KKDGNTVZISVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3.C13H15NO2.C12H19N.C12H18O2.C12H16O2.3C11H16O.C11H14O.2C11H16.C10H12F2/c1-20(2,3)16-10-12-17(13-11-16)23(18-8-4-6-14-21-18)19-9-5-7-15-22-19;1-13(2,3)8-14-11(15)9-6-4-5-7-10(9)12(14)16;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)9-6-10(13-4)8-11(7-9)14-5;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)10(12)9-7-5-4-6-8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7/h4-15H,1-3H3;4-7H,8H2,1-3H3;6-9H,1-5H3;6-8H,1-5H3;5-8H,1-4H3;5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3.
What are the key properties of 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate?
4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate has a molecular weight of 2206.18 g/mol, XLogP of 37.10, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate is sourced from PubChem (CID 165015866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).