3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid

C12H14F2O2 — CID 84792166

IUPAC3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
SMILESCc1c(F)cc(F)c(C)c1C(C)CC(=O)O
InChIInChI=1S/C12H14F2O2/c1-6(4-11(15)16)12-7(2)9(13)5-10(14)8(12)3/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyPPCWGCDCBXVBHA-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.16
Rot. Bonds3

About 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid

3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid (PubChem CID 84792166) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
PubChem CID84792166
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
SMILESCc1c(F)cc(F)c(C)c1C(C)CC(=O)O
InChIInChI=1S/C12H14F2O2/c1-6(4-11(15)16)12-7(2)9(13)5-10(14)8(12)3/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyPPCWGCDCBXVBHA-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
CID 84781229
3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
CID 84794038
3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
CID 84690415
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
3-(3-chloro-2,6-difluorophenyl)butanoic acid
CID 84698122
2-[4-fluoro-3-methyl-2,6-di(propan-2-yl)phenyl]acetic acid
CID 145387602
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
CID 117119465
3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid?
The IUPAC name of 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid (CID 84792166) is 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid is Cc1c(F)cc(F)c(C)c1C(C)CC(=O)O.
What is the InChIKey of 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid?
The InChIKey is PPCWGCDCBXVBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-6(4-11(15)16)12-7(2)9(13)5-10(14)8(12)3/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid?
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84792166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).