2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile

C15H10ClF3N2 — CID 107107305

IUPAC2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2/c1-9-3-2-4-10(8-20)14(9)21-13-6-11(15(17,18)19)5-12(16)7-13/h2-7,21H,1H3
InChIKeyIHJDDPXIXRCVGI-UHFFFAOYSA-N
MW310.71 g/mol
LogP5.28
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile

2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile (PubChem CID 107107305) has the molecular formula C15H10ClF3N2 and a molecular weight of 310.71 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
PubChem CID107107305
Molecular FormulaC15H10ClF3N2
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2/c1-9-3-2-4-10(8-20)14(9)21-13-6-11(15(17,18)19)5-12(16)7-13/h2-7,21H,1H3
InChIKeyIHJDDPXIXRCVGI-UHFFFAOYSA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 107106737
2-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 107106269
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 116698695
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
2-(2,5-dichloro-4-methylanilino)-3-methylbenzonitrile
CID 107107220
3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107106837
2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile
CID 107545343
2-methyl-4-[3-(trifluoromethyl)anilino]benzonitrile
CID 81278129
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
CID 107107110

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile (CID 107107305) is 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile is Cc1cccc(C#N)c1Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile?
The InChIKey is IHJDDPXIXRCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2/c1-9-3-2-4-10(8-20)14(9)21-13-6-11(15(17,18)19)5-12(16)7-13/h2-7,21H,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile?
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile has a molecular weight of 310.71 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile is sourced from PubChem (CID 107107305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).