4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid

C11H12F2O2 — CID 117305173

IUPAC4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(F)c1CF
InChIInChI=1S/C11H12F2O2/c12-7-9-8(3-1-5-10(9)13)4-2-6-11(14)15/h1,3,5H,2,4,6-7H2,(H,14,15)
InChIKeyAUALLYCOKFQTTD-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.70
Rot. Bonds5

About 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid

4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid (PubChem CID 117305173) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
PubChem CID117305173
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(F)c1CF
InChIInChI=1S/C11H12F2O2/c12-7-9-8(3-1-5-10(9)13)4-2-6-11(14)15/h1,3,5H,2,4,6-7H2,(H,14,15)
InChIKeyAUALLYCOKFQTTD-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,3-difluorophenyl)butanoic acid
CID 59862325
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid
CID 22492834
4-(2,6-difluorophenyl)-1-phenylbutan-1-one
CID 114934397
2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid
CID 23352576

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid (CID 117305173) is 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid is O=C(O)CCCc1cccc(F)c1CF.
What is the InChIKey of 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
The InChIKey is AUALLYCOKFQTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c12-7-9-8(3-1-5-10(9)13)4-2-6-11(14)15/h1,3,5H,2,4,6-7H2,(H,14,15).
What are the key properties of 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid?
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid has a molecular weight of 214.21 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117305173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).