3-fluoro-2-(fluoromethyl)benzoic acid

C8H6F2O2 — CID 68731679

IUPAC3-fluoro-2-(fluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(F)c1CF
InChIInChI=1S/C8H6F2O2/c9-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4H2,(H,11,12)
InChIKeyPZBKJCMFLKOKIS-UHFFFAOYSA-N
MW172.13 g/mol
LogP1.99
Rot. Bonds2

About 3-fluoro-2-(fluoromethyl)benzoic acid

3-fluoro-2-(fluoromethyl)benzoic acid (PubChem CID 68731679) has the molecular formula C8H6F2O2 and a molecular weight of 172.13 g/mol. Its IUPAC name is 3-fluoro-2-(fluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(fluoromethyl)benzoic acid
PubChem CID68731679
Molecular FormulaC8H6F2O2
Molecular Weight172.13 g/mol
Exact Mass172.03
IUPAC Name3-fluoro-2-(fluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(F)c1CF
InChIInChI=1S/C8H6F2O2/c9-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4H2,(H,11,12)
InChIKeyPZBKJCMFLKOKIS-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-fluoro-2-(fluoromethyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-ethyl-3-fluorobenzoic acid
CID 52911005
3-fluoro-2-pentylbenzoic acid
CID 173336327
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
CID 118459567
2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
CID 114929984
3-fluoro-2-hydrazinylbenzoic acid
CID 82007573
ethane;2-fluorobenzoic acid
CID 91182768
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
2-(1,2-diaminoethyl)-3-fluorobenzoic acid
CID 55273283
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 114930306

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(fluoromethyl)benzoic acid?
The IUPAC name of 3-fluoro-2-(fluoromethyl)benzoic acid (CID 68731679) is 3-fluoro-2-(fluoromethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(fluoromethyl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(fluoromethyl)benzoic acid is O=C(O)c1cccc(F)c1CF.
What is the InChIKey of 3-fluoro-2-(fluoromethyl)benzoic acid?
The InChIKey is PZBKJCMFLKOKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2/c9-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4H2,(H,11,12).
What are the key properties of 3-fluoro-2-(fluoromethyl)benzoic acid?
3-fluoro-2-(fluoromethyl)benzoic acid has a molecular weight of 172.13 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(fluoromethyl)benzoic acid is sourced from PubChem (CID 68731679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).