(3S)-4-(difluoromethoxy)-3-methylbutanoic acid

C6H10F2O3 — CID 88623529

IUPAC(3S)-4-(difluoromethoxy)-3-methylbutanoic acid
SMILESC[C@H](COC(F)F)CC(=O)O
InChIInChI=1S/C6H10F2O3/c1-4(2-5(9)10)3-11-6(7)8/h4,6H,2-3H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeySLSFEJJMRSNKCY-BYPYZUCNSA-N
MW168.14 g/mol
LogP1.34
Rot. Bonds5

About (3S)-4-(difluoromethoxy)-3-methylbutanoic acid

(3S)-4-(difluoromethoxy)-3-methylbutanoic acid (PubChem CID 88623529) has the molecular formula C6H10F2O3 and a molecular weight of 168.14 g/mol. Its IUPAC name is (3S)-4-(difluoromethoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-(difluoromethoxy)-3-methylbutanoic acid
PubChem CID88623529
Molecular FormulaC6H10F2O3
Molecular Weight168.14 g/mol
Exact Mass168.06
IUPAC Name(3S)-4-(difluoromethoxy)-3-methylbutanoic acid
SMILESC[C@H](COC(F)F)CC(=O)O
InChIInChI=1S/C6H10F2O3/c1-4(2-5(9)10)3-11-6(7)8/h4,6H,2-3H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeySLSFEJJMRSNKCY-BYPYZUCNSA-N
XLogP1.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-ethoxy-3-methylbutanoic acid
CID 59960254
strontium;hydride;3-methylpentanedioic acid
CID 173490798
3-methyloctanoic acid
CID 5312327
3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid
CID 87964538
2-acetamido-3-(difluoromethoxy)propanoic acid
CID 76559628
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
5-methoxy-3-methylhexanoic acid
CID 150312715
3-methyl-6-oxohexanoic acid
CID 73196600
8-hydroxy-3,7-dimethyloctanoic acid
CID 22035520
5-hydroxy-3-methylheptanoic acid
CID 143025483
3-hydroxy-4-propan-2-yloxybutanoic acid
CID 65416827

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(difluoromethoxy)-3-methylbutanoic acid?
The IUPAC name of (3S)-4-(difluoromethoxy)-3-methylbutanoic acid (CID 88623529) is (3S)-4-(difluoromethoxy)-3-methylbutanoic acid.
What is the SMILES notation for (3S)-4-(difluoromethoxy)-3-methylbutanoic acid?
The canonical SMILES for (3S)-4-(difluoromethoxy)-3-methylbutanoic acid is C[C@H](COC(F)F)CC(=O)O.
What is the InChIKey of (3S)-4-(difluoromethoxy)-3-methylbutanoic acid?
The InChIKey is SLSFEJJMRSNKCY-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10F2O3/c1-4(2-5(9)10)3-11-6(7)8/h4,6H,2-3H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (3S)-4-(difluoromethoxy)-3-methylbutanoic acid?
(3S)-4-(difluoromethoxy)-3-methylbutanoic acid has a molecular weight of 168.14 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(difluoromethoxy)-3-methylbutanoic acid is sourced from PubChem (CID 88623529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).