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

C13H8ClF2NO2 — CID 55108022

IUPAC4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H8ClF2NO2/c14-9-6-8(2-3-10(9)15)17-12-4-1-7(13(18)19)5-11(12)16/h1-6,17H,(H,18,19)
InChIKeyYBOOWQVIDMMSFP-UHFFFAOYSA-N
MW283.66 g/mol
LogP4.06
Rot. Bonds3

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

4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid (PubChem CID 55108022) has the molecular formula C13H8ClF2NO2 and a molecular weight of 283.66 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
PubChem CID55108022
Molecular FormulaC13H8ClF2NO2
Molecular Weight283.66 g/mol
Exact Mass283.02
IUPAC Name4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H8ClF2NO2/c14-9-6-8(2-3-10(9)15)17-12-4-1-7(13(18)19)5-11(12)16/h1-6,17H,(H,18,19)
InChIKeyYBOOWQVIDMMSFP-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.66
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid
CID 63188308
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183
4-chloro-3-fluorobenzoic acid
CID 2736536
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid (CID 55108022) is 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid is O=C(O)c1ccc(Nc2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid?
The InChIKey is YBOOWQVIDMMSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO2/c14-9-6-8(2-3-10(9)15)17-12-4-1-7(13(18)19)5-11(12)16/h1-6,17H,(H,18,19).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid?
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid has a molecular weight of 283.66 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 55108022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).