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

C15H10ClF3N2 — CID 43034901

IUPAC4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10ClF3N2/c16-14-6-5-12(7-13(14)15(17,18)19)21-9-11-3-1-10(8-20)2-4-11/h1-7,21H,9H2
InChIKeyFFXHCUDWPIRHKL-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.84
Rot. Bonds3

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

4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile (PubChem CID 43034901) has the molecular formula C15H10ClF3N2 and a molecular weight of 310.71 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
PubChem CID43034901
Molecular FormulaC15H10ClF3N2
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10ClF3N2/c16-14-6-5-12(7-13(14)15(17,18)19)21-9-11-3-1-10(8-20)2-4-11/h1-7,21H,9H2
InChIKeyFFXHCUDWPIRHKL-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile (CID 43034901) is 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile?
The InChIKey is FFXHCUDWPIRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2/c16-14-6-5-12(7-13(14)15(17,18)19)21-9-11-3-1-10(8-20)2-4-11/h1-7,21H,9H2.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile?
4-[[4-chloro-3-(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-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 43034901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).