4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid

C14H8ClFN2O2 — CID 63188308

IUPAC4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid
SMILESN#Cc1ccc(Nc2ccc(C(=O)O)cc2F)cc1Cl
InChIInChI=1S/C14H8ClFN2O2/c15-11-6-10(3-1-9(11)7-17)18-13-4-2-8(14(19)20)5-12(13)16/h1-6,18H,(H,19,20)
InChIKeyYMZUPBAHGWTICH-UHFFFAOYSA-N
MW290.68 g/mol
LogP3.79
Rot. Bonds3

About 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid

4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid (PubChem CID 63188308) has the molecular formula C14H8ClFN2O2 and a molecular weight of 290.68 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid
PubChem CID63188308
Molecular FormulaC14H8ClFN2O2
Molecular Weight290.68 g/mol
Exact Mass290.03
IUPAC Name4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid
SMILESN#Cc1ccc(Nc2ccc(C(=O)O)cc2F)cc1Cl
InChIInChI=1S/C14H8ClFN2O2/c15-11-6-10(3-1-9(11)7-17)18-13-4-2-8(14(19)20)5-12(13)16/h1-6,18H,(H,19,20)
InChIKeyYMZUPBAHGWTICH-UHFFFAOYSA-N
XLogP3.79
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022
2-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 55195753
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
2-(3-chloro-4-cyanoanilino)-6-fluorobenzonitrile
CID 62946987
4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
CID 79513008
4-amino-N-(3-chloro-4-cyanophenyl)-3-fluorobenzamide
CID 62679836
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
2-chloro-4-(5-fluoro-2-methylanilino)benzonitrile
CID 55194420
4-(3-chloro-4-methylanilino)-2,3-difluorobenzonitrile
CID 107933151
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid?
The IUPAC name of 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid (CID 63188308) is 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid is N#Cc1ccc(Nc2ccc(C(=O)O)cc2F)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid?
The InChIKey is YMZUPBAHGWTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O2/c15-11-6-10(3-1-9(11)7-17)18-13-4-2-8(14(19)20)5-12(13)16/h1-6,18H,(H,19,20).
What are the key properties of 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid?
4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid has a molecular weight of 290.68 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 63188308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).