5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid

C13H7Cl3FNO2 — CID 107575496

IUPAC5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO2/c14-6-1-2-11(8(3-6)13(19)20)18-7-4-9(15)12(17)10(16)5-7/h1-5,18H,(H,19,20)
InChIKeyOPYZAJSCLMMPRM-UHFFFAOYSA-N
MW334.56 g/mol
LogP5.23
Rot. Bonds3

About 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid

5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid (PubChem CID 107575496) has the molecular formula C13H7Cl3FNO2 and a molecular weight of 334.56 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
PubChem CID107575496
Molecular FormulaC13H7Cl3FNO2
Molecular Weight334.56 g/mol
Exact Mass332.95
IUPAC Name5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO2/c14-6-1-2-11(8(3-6)13(19)20)18-7-4-9(15)12(17)10(16)5-7/h1-5,18H,(H,19,20)
InChIKeyOPYZAJSCLMMPRM-UHFFFAOYSA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-chloro-2-[(3-chloro-2-fluorobenzoyl)amino]benzoic acid
CID 81265567
2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
2-(3,5-difluoroanilino)-5-fluorobenzoic acid
CID 82535820
5-chloro-2-(3,4-dichloroanilino)benzamide
CID 141087561
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657260
2-(2-chloro-5-fluoroanilino)-5-fluorobenzoic acid
CID 175233849
5-chloro-2-(2-chloro-5-methoxyanilino)benzoic acid
CID 63539528
5-acetyl-2-(4-chloroanilino)benzoic acid
CID 70686076

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid?
The IUPAC name of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid (CID 107575496) is 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid?
The canonical SMILES for 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid is O=C(O)c1cc(Cl)ccc1Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid?
The InChIKey is OPYZAJSCLMMPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FNO2/c14-6-1-2-11(8(3-6)13(19)20)18-7-4-9(15)12(17)10(16)5-7/h1-5,18H,(H,19,20).
What are the key properties of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid?
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid has a molecular weight of 334.56 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid is sourced from PubChem (CID 107575496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).