2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile

C14H10ClFN2 — CID 28878911

IUPAC2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN2/c15-13-7-12(16)5-6-14(13)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,9H2
InChIKeyKXPBGSBKBHLYDG-UHFFFAOYSA-N
MW260.70 g/mol
LogP3.96
Rot. Bonds3

About 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile

2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile (PubChem CID 28878911) has the molecular formula C14H10ClFN2 and a molecular weight of 260.70 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
PubChem CID28878911
Molecular FormulaC14H10ClFN2
Molecular Weight260.70 g/mol
Exact Mass260.05
IUPAC Name2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN2/c15-13-7-12(16)5-6-14(13)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,9H2
InChIKeyKXPBGSBKBHLYDG-UHFFFAOYSA-N
XLogP3.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile?
The IUPAC name of 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile (CID 28878911) is 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile is N#Cc1ccccc1CNc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile?
The InChIKey is KXPBGSBKBHLYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2/c15-13-7-12(16)5-6-14(13)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,9H2.
What are the key properties of 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile?
2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile has a molecular weight of 260.70 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 28878911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).