3-(5-chloro-2-fluoroanilino)benzonitrile

C13H8ClFN2 — CID 102815357

IUPAC3-(5-chloro-2-fluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C13H8ClFN2/c14-10-4-5-12(15)13(7-10)17-11-3-1-2-9(6-11)8-16/h1-7,17H
InChIKeySAHMKUAXHNUYIC-UHFFFAOYSA-N
MW246.67 g/mol
LogP4.09
Rot. Bonds2

About 3-(5-chloro-2-fluoroanilino)benzonitrile

3-(5-chloro-2-fluoroanilino)benzonitrile (PubChem CID 102815357) has the molecular formula C13H8ClFN2 and a molecular weight of 246.67 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-(5-chloro-2-fluoroanilino)benzonitrile
PubChem CID102815357
Molecular FormulaC13H8ClFN2
Molecular Weight246.67 g/mol
Exact Mass246.04
IUPAC Name3-(5-chloro-2-fluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C13H8ClFN2/c14-10-4-5-12(15)13(7-10)17-11-3-1-2-9(6-11)8-16/h1-7,17H
InChIKeySAHMKUAXHNUYIC-UHFFFAOYSA-N
XLogP4.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
N-(5-chloro-2-fluorophenyl)-2-(3-cyanoanilino)acetamide
CID 51183160
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
3-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644811
4-(5-chloro-2-fluoroanilino)pyridine-2-carbonitrile
CID 62927040
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(4-fluoro-2-iodoanilino)benzonitrile
CID 102816826
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
CID 82292940
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
CID 83215886

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoroanilino)benzonitrile?
The IUPAC name of 3-(5-chloro-2-fluoroanilino)benzonitrile (CID 102815357) is 3-(5-chloro-2-fluoroanilino)benzonitrile.
What is the SMILES notation for 3-(5-chloro-2-fluoroanilino)benzonitrile?
The canonical SMILES for 3-(5-chloro-2-fluoroanilino)benzonitrile is N#Cc1cccc(Nc2cc(Cl)ccc2F)c1.
What is the InChIKey of 3-(5-chloro-2-fluoroanilino)benzonitrile?
The InChIKey is SAHMKUAXHNUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2/c14-10-4-5-12(15)13(7-10)17-11-3-1-2-9(6-11)8-16/h1-7,17H.
What are the key properties of 3-(5-chloro-2-fluoroanilino)benzonitrile?
3-(5-chloro-2-fluoroanilino)benzonitrile has a molecular weight of 246.67 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoroanilino)benzonitrile is sourced from PubChem (CID 102815357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).