5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid

C14H12FNO3 — CID 123540675

IUPAC5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid
SMILESCc1cc(N)cc(C(=O)O)c1-c1ccc(F)cc1O
InChIInChI=1S/C14H12FNO3/c1-7-4-9(16)6-11(14(18)19)13(7)10-3-2-8(15)5-12(10)17/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyLLVXGFFJVRTUBU-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.79
Rot. Bonds2

About 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid

5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid (PubChem CID 123540675) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid
PubChem CID123540675
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid
SMILESCc1cc(N)cc(C(=O)O)c1-c1ccc(F)cc1O
InChIInChI=1S/C14H12FNO3/c1-7-4-9(16)6-11(14(18)19)13(7)10-3-2-8(15)5-12(10)17/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyLLVXGFFJVRTUBU-UHFFFAOYSA-N
XLogP2.79
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid?
The IUPAC name of 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid (CID 123540675) is 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid.
What is the SMILES notation for 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid?
The canonical SMILES for 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid is Cc1cc(N)cc(C(=O)O)c1-c1ccc(F)cc1O.
What is the InChIKey of 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid?
The InChIKey is LLVXGFFJVRTUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-7-4-9(16)6-11(14(18)19)13(7)10-3-2-8(15)5-12(10)17/h2-6,17H,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid?
5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid has a molecular weight of 261.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoic acid is sourced from PubChem (CID 123540675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).