3-amino-5-chloro-4-fluoro-2-methylbenzoic acid

C8H7ClFNO2 — CID 84671895

IUPAC3-amino-5-chloro-4-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)c(F)c1N
InChIInChI=1S/C8H7ClFNO2/c1-3-4(8(12)13)2-5(9)6(10)7(3)11/h2H,11H2,1H3,(H,12,13)
InChIKeyLHUJBNQCOJXIFL-UHFFFAOYSA-N
MW203.60 g/mol
LogP2.07
Rot. Bonds1

About 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid

3-amino-5-chloro-4-fluoro-2-methylbenzoic acid (PubChem CID 84671895) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-4-fluoro-2-methylbenzoic acid
PubChem CID84671895
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name3-amino-5-chloro-4-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)c(F)c1N
InChIInChI=1S/C8H7ClFNO2/c1-3-4(8(12)13)2-5(9)6(10)7(3)11/h2H,11H2,1H3,(H,12,13)
InChIKeyLHUJBNQCOJXIFL-UHFFFAOYSA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid (CID 84671895) is 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)c(F)c1N.
What is the InChIKey of 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid?
The InChIKey is LHUJBNQCOJXIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c1-3-4(8(12)13)2-5(9)6(10)7(3)11/h2H,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid?
3-amino-5-chloro-4-fluoro-2-methylbenzoic acid has a molecular weight of 203.60 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 84671895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).