2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid

C10H12FNO2 — CID 143616805

IUPAC2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid
SMILESCC1(F)C=C(N)C=CC(CC(=O)O)=C1
InChIInChI=1S/C10H12FNO2/c1-10(11)5-7(4-9(13)14)2-3-8(12)6-10/h2-3,5-6H,4,12H2,1H3,(H,13,14)
InChIKeyXIZWOVLCIUXNHY-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.53
Rot. Bonds2

About 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid

2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid (PubChem CID 143616805) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid
PubChem CID143616805
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid
SMILESCC1(F)C=C(N)C=CC(CC(=O)O)=C1
InChIInChI=1S/C10H12FNO2/c1-10(11)5-7(4-9(13)14)2-3-8(12)6-10/h2-3,5-6H,4,12H2,1H3,(H,13,14)
InChIKeyXIZWOVLCIUXNHY-UHFFFAOYSA-N
XLogP1.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid?
The IUPAC name of 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid (CID 143616805) is 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid?
The canonical SMILES for 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid is CC1(F)C=C(N)C=CC(CC(=O)O)=C1.
What is the InChIKey of 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid?
The InChIKey is XIZWOVLCIUXNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-10(11)5-7(4-9(13)14)2-3-8(12)6-10/h2-3,5-6H,4,12H2,1H3,(H,13,14).
What are the key properties of 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid?
2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid has a molecular weight of 197.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid is sourced from PubChem (CID 143616805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).