4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile

C15H10ClF3N2 — CID 116699139

IUPAC4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10ClF3N2/c16-13-5-12(15(17,18)19)6-14(7-13)21-9-11-3-1-10(8-20)2-4-11/h1-7,21H,9H2
InChIKeySVBNGWRLFPATLJ-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.84
Rot. Bonds3

About 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile

4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile (PubChem CID 116699139) has the molecular formula C15H10ClF3N2 and a molecular weight of 310.71 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
PubChem CID116699139
Molecular FormulaC15H10ClF3N2
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10ClF3N2/c16-13-5-12(15(17,18)19)6-14(7-13)21-9-11-3-1-10(8-20)2-4-11/h1-7,21H,9H2
InChIKeySVBNGWRLFPATLJ-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 116699138
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 43034901
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 116698872
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 62267374
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-5-(trifluoromethyl)aniline
CID 102881103
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 116699158
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile
CID 43052609
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile (CID 116699139) is 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2cc(Cl)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile?
The InChIKey is SVBNGWRLFPATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2/c16-13-5-12(15(17,18)19)6-14(7-13)21-9-11-3-1-10(8-20)2-4-11/h1-7,21H,9H2.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile?
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile has a molecular weight of 310.71 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 116699139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).