3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid

C13H16F2O3 — CID 82049628

IUPAC3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid
SMILESCC(C)CC(O)(CC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O3/c1-8(2)6-13(18,7-12(16)17)10-5-9(14)3-4-11(10)15/h3-5,8,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyXNXYBKHKMVNIHY-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.67
Rot. Bonds5

About 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid

3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid (PubChem CID 82049628) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid
PubChem CID82049628
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid
SMILESCC(C)CC(O)(CC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O3/c1-8(2)6-13(18,7-12(16)17)10-5-9(14)3-4-11(10)15/h3-5,8,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyXNXYBKHKMVNIHY-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Atrolactic acid
CID 1303
rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
(S)-Atrolactic acid
CID 445144
2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CID 45117195
1-Hydroxy-alpha-phenylcyclopentylacetic acid
CID 91332
3-Hydroxy-3-phenylpropanoic acid
CID 92959
2-Hydroxy-2-phenylbutanoic acid
CID 287322
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid
CID 9855943

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid (CID 82049628) is 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid is CC(C)CC(O)(CC(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid?
The InChIKey is XNXYBKHKMVNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8(2)6-13(18,7-12(16)17)10-5-9(14)3-4-11(10)15/h3-5,8,18H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid?
3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid has a molecular weight of 258.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 82049628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).