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

C8H8FNO2 — CID 53424155

IUPAC4-amino-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(N)c1F
InChIInChI=1S/C8H8FNO2/c1-4-5(8(11)12)2-3-6(10)7(4)9/h2-3H,10H2,1H3,(H,11,12)
InChIKeyXOBXPIMHWZTELU-UHFFFAOYSA-N
MW169.16 g/mol
LogP1.41
Rot. Bonds1

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

4-amino-3-fluoro-2-methylbenzoic acid (PubChem CID 53424155) has the molecular formula C8H8FNO2 and a molecular weight of 169.16 g/mol. Its IUPAC name is 4-amino-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-fluoro-2-methylbenzoic acid
PubChem CID53424155
Molecular FormulaC8H8FNO2
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name4-amino-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(N)c1F
InChIInChI=1S/C8H8FNO2/c1-4-5(8(11)12)2-3-6(10)7(4)9/h2-3H,10H2,1H3,(H,11,12)
InChIKeyXOBXPIMHWZTELU-UHFFFAOYSA-N
XLogP1.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 51.41
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 4-amino-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-amino-3-fluoro-2-methylbenzoic acid (CID 53424155) is 4-amino-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-amino-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-amino-3-fluoro-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(N)c1F.
What is the InChIKey of 4-amino-3-fluoro-2-methylbenzoic acid?
The InChIKey is XOBXPIMHWZTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c1-4-5(8(11)12)2-3-6(10)7(4)9/h2-3H,10H2,1H3,(H,11,12).
What are the key properties of 4-amino-3-fluoro-2-methylbenzoic acid?
4-amino-3-fluoro-2-methylbenzoic acid has a molecular weight of 169.16 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 53424155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).