3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid

C13H16F2O3 — CID 62396639

IUPAC3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O3/c1-7(2)11(12(16)17)13(3,18)9-6-8(14)4-5-10(9)15/h4-7,11,18H,1-3H3,(H,16,17)
InChIKeySTMMVTMCFCCJRW-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.53
Rot. Bonds4

About 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid

3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid (PubChem CID 62396639) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
PubChem CID62396639
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O3/c1-7(2)11(12(16)17)13(3,18)9-6-8(14)4-5-10(9)15/h4-7,11,18H,1-3H3,(H,16,17)
InChIKeySTMMVTMCFCCJRW-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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid (CID 62396639) is 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(C)(O)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The InChIKey is STMMVTMCFCCJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-7(2)11(12(16)17)13(3,18)9-6-8(14)4-5-10(9)15/h4-7,11,18H,1-3H3,(H,16,17).
What are the key properties of 3-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
3-(2,5-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-(2,5-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62396639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).