3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid

C13H16F2O3 — CID 62397035

IUPAC3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1c(F)cccc1F
InChIInChI=1S/C13H16F2O3/c1-7(2)10(12(16)17)13(3,18)11-8(14)5-4-6-9(11)15/h4-7,10,18H,1-3H3,(H,16,17)
InChIKeyGTSVIPVDWTUMMZ-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.53
Rot. Bonds4

About 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid

3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid (PubChem CID 62397035) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
PubChem CID62397035
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1c(F)cccc1F
InChIInChI=1S/C13H16F2O3/c1-7(2)10(12(16)17)13(3,18)11-8(14)5-4-6-9(11)15/h4-7,10,18H,1-3H3,(H,16,17)
InChIKeyGTSVIPVDWTUMMZ-UHFFFAOYSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62397972
3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 62397829
3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
CID 62399048
3-hydroxy-2-propan-2-yl-3-(4-propan-2-ylphenyl)butanoic acid
CID 62396641
3-(2,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62398844
2-[3-fluoro-2-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetic acid
CID 117332015
3,3-dihydroxy-2-propan-2-ylbutanoic acid
CID 57172811
3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid
CID 66039315
2-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 84733376
4-(2,6-difluorophenyl)-2,6-dimethylheptan-4-ol
CID 114865092
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The IUPAC name of 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid (CID 62397035) is 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(C)(O)c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The InChIKey is GTSVIPVDWTUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-7(2)10(12(16)17)13(3,18)11-8(14)5-4-6-9(11)15/h4-7,10,18H,1-3H3,(H,16,17).
What are the key properties of 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid has a molecular weight of 258.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62397035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).