3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid

C11H11F3O2 — CID 84695364

IUPAC3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(F)c1C(F)F
InChIInChI=1S/C11H11F3O2/c1-6(5-9(15)16)7-3-2-4-8(12)10(7)11(13)14/h2-4,6,11H,5H2,1H3,(H,15,16)
InChIKeyBLHULARXLUEXSD-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.34
Rot. Bonds4

About 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid

3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid (PubChem CID 84695364) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
PubChem CID84695364
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(F)c1C(F)F
InChIInChI=1S/C11H11F3O2/c1-6(5-9(15)16)7-3-2-4-8(12)10(7)11(13)14/h2-4,6,11H,5H2,1H3,(H,15,16)
InChIKeyBLHULARXLUEXSD-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 84680186
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
3-naphthalen-1-ylbutanoic acid
CID 43211329
3-(2,6-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236427
3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
CID 84694038
2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
2-[3-fluoro-2-(1-fluoroethyl)phenyl]propan-1-ol
CID 117289376
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid?
The IUPAC name of 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid (CID 84695364) is 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid.
What is the SMILES notation for 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid?
The canonical SMILES for 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid is CC(CC(=O)O)c1cccc(F)c1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid?
The InChIKey is BLHULARXLUEXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-6(5-9(15)16)7-3-2-4-8(12)10(7)11(13)14/h2-4,6,11H,5H2,1H3,(H,15,16).
What are the key properties of 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid?
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid has a molecular weight of 232.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid is sourced from PubChem (CID 84695364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).