3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile

C14H8ClF3N2 — CID 102664684

IUPAC3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2c(F)cc(F)cc2F)c(Cl)c1
InChIInChI=1S/C14H8ClF3N2/c15-11-3-8(6-19)1-2-9(11)7-20-14-12(17)4-10(16)5-13(14)18/h1-5,20H,7H2
InChIKeyHDWDBCGQGUGPQE-UHFFFAOYSA-N
MW296.68 g/mol
LogP4.24
Rot. Bonds3

About 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile

3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile (PubChem CID 102664684) has the molecular formula C14H8ClF3N2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
PubChem CID102664684
Molecular FormulaC14H8ClF3N2
Molecular Weight296.68 g/mol
Exact Mass296.03
IUPAC Name3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2c(F)cc(F)cc2F)c(Cl)c1
InChIInChI=1S/C14H8ClF3N2/c15-11-3-8(6-19)1-2-9(11)7-20-14-12(17)4-10(16)5-13(14)18/h1-5,20H,7H2
InChIKeyHDWDBCGQGUGPQE-UHFFFAOYSA-N
XLogP4.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
N-[(2-chloro-4-methylphenyl)methyl]-2,4,6-trifluoroaniline
CID 106862809
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 54573883
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469947
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile (CID 102664684) is 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2c(F)cc(F)cc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile?
The InChIKey is HDWDBCGQGUGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2/c15-11-3-8(6-19)1-2-9(11)7-20-14-12(17)4-10(16)5-13(14)18/h1-5,20H,7H2.
What are the key properties of 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile?
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile has a molecular weight of 296.68 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 102664684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).