2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile

C19H19Cl2N — CID 153315431

IUPAC2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C19H19Cl2N/c1-12-9-15(18(21)10-17(12)19(2,3)4)16(11-22)13-5-7-14(20)8-6-13/h5-10,16H,1-4H3
InChIKeyHIEBZNUDKINXJU-UHFFFAOYSA-N
MW332.27 g/mol
LogP6.25
Rot. Bonds2

About 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile

2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile (PubChem CID 153315431) has the molecular formula C19H19Cl2N and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
PubChem CID153315431
Molecular FormulaC19H19Cl2N
Molecular Weight332.27 g/mol
Exact Mass331.09
IUPAC Name2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C19H19Cl2N/c1-12-9-15(18(21)10-17(12)19(2,3)4)16(11-22)13-5-7-14(20)8-6-13/h5-10,16H,1-4H3
InChIKeyHIEBZNUDKINXJU-UHFFFAOYSA-N
XLogP6.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 736102
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4028271
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828
2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544460
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 92951203
2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22540887
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide
CID 4921113

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile (CID 153315431) is 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1C(C)(C)C.
What is the InChIKey of 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
The InChIKey is HIEBZNUDKINXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N/c1-12-9-15(18(21)10-17(12)19(2,3)4)16(11-22)13-5-7-14(20)8-6-13/h5-10,16H,1-4H3.
What are the key properties of 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile has a molecular weight of 332.27 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 153315431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).