2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid

C13H16F2O3 — CID 57255635

IUPAC2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C13H16F2O3/c1-8(2)12(13(16)17)9-3-5-10(6-4-9)18-7-11(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,16,17)
InChIKeyMVHVJKRUGNLQIC-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.15
Rot. Bonds6

About 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid

2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid (PubChem CID 57255635) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
PubChem CID57255635
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C13H16F2O3/c1-8(2)12(13(16)17)9-3-5-10(6-4-9)18-7-11(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,16,17)
InChIKeyMVHVJKRUGNLQIC-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
2-amino-2-[4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 84794175
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036978
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
CID 84781478
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186
1-[4-(2,2-difluoroethoxy)phenyl]-N-ethylethanamine
CID 60921749
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
3-(4-butoxyphenyl)-4-methylpentan-2-one
CID 154210646
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
(2R)-2-amino-N-[4-(2,2-difluoroethoxy)phenyl]propanamide;hydrochloride
CID 119338172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid (CID 57255635) is 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc(OCC(F)F)cc1.
What is the InChIKey of 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid?
The InChIKey is MVHVJKRUGNLQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8(2)12(13(16)17)9-3-5-10(6-4-9)18-7-11(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid?
2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 57255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).