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

C12H14F2O2 — CID 84691802

IUPAC3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
SMILESCc1ccc(C(F)F)cc1C(C)CC(=O)O
InChIInChI=1S/C12H14F2O2/c1-7-3-4-9(12(13)14)6-10(7)8(2)5-11(15)16/h3-4,6,8,12H,5H2,1-2H3,(H,15,16)
InChIKeyVABVXZDNHLGGDJ-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.51
Rot. Bonds4

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

3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid (PubChem CID 84691802) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
PubChem CID84691802
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
SMILESCc1ccc(C(F)F)cc1C(C)CC(=O)O
InChIInChI=1S/C12H14F2O2/c1-7-3-4-9(12(13)14)6-10(7)8(2)5-11(15)16/h3-4,6,8,12H,5H2,1-2H3,(H,15,16)
InChIKeyVABVXZDNHLGGDJ-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
2-[5-(difluoromethyl)-2-methylphenyl]propanoic acid
CID 117305155
2-[5-(difluoromethyl)-2-methylphenyl]propan-1-amine
CID 117288683
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
CID 84704398
5-methyl-3-(2-methyl-5-propan-2-ylphenyl)hexanoic acid
CID 112516981
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670
CID 167634596
CID 167634596
3-(3-bromo-2,4-dimethylphenyl)butanoic acid
CID 84809298
4-(dimethylamino)-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 112517187
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid?
The IUPAC name of 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid (CID 84691802) is 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid?
The canonical SMILES for 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid is Cc1ccc(C(F)F)cc1C(C)CC(=O)O.
What is the InChIKey of 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid?
The InChIKey is VABVXZDNHLGGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-7-3-4-9(12(13)14)6-10(7)8(2)5-11(15)16/h3-4,6,8,12H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid?
3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.51, 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-methylphenyl]butanoic acid is sourced from PubChem (CID 84691802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).