3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid

C11H11F3O2 — CID 84695361

IUPAC3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(C(F)F)ccc1F
InChIInChI=1S/C11H11F3O2/c1-6(4-10(15)16)8-5-7(11(13)14)2-3-9(8)12/h2-3,5-6,11H,4H2,1H3,(H,15,16)
InChIKeyNQFQLLXUSNMLGZ-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.34
Rot. Bonds4

About 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid

3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid (PubChem CID 84695361) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
PubChem CID84695361
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(C(F)F)ccc1F
InChIInChI=1S/C11H11F3O2/c1-6(4-10(15)16)8-5-7(11(13)14)2-3-9(8)12/h2-3,5-6,11H,4H2,1H3,(H,15,16)
InChIKeyNQFQLLXUSNMLGZ-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-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703
3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
CID 110447449
(2R)-2-amino-2-[5-(difluoromethyl)-2-fluorophenyl]ethanol
CID 66514200
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
3-[4-fluoro-3-(4-hydroxyphenyl)phenyl]butanoic acid
CID 82543299

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid?
The IUPAC name of 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid (CID 84695361) is 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid?
The canonical SMILES for 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid is CC(CC(=O)O)c1cc(C(F)F)ccc1F.
What is the InChIKey of 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid?
The InChIKey is NQFQLLXUSNMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-6(4-10(15)16)8-5-7(11(13)14)2-3-9(8)12/h2-3,5-6,11H,4H2,1H3,(H,15,16).
What are the key properties of 3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid?
3-[5-(difluoromethyl)-2-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-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid is sourced from PubChem (CID 84695361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).