3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid

C13H16F2O2 — CID 117357567

IUPAC3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)(F)c1cccc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H16F2O2/c1-12(2,8-11(16)17)9-5-4-6-10(7-9)13(3,14)15/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyYFGAQZWOQTZQER-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.55
Rot. Bonds4

About 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid

3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid (PubChem CID 117357567) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
PubChem CID117357567
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Name3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)(F)c1cccc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H16F2O2/c1-12(2,8-11(16)17)9-5-4-6-10(7-9)13(3,14)15/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyYFGAQZWOQTZQER-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
CID 117404449
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
CID 117349432
3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
CID 139605185
2-[3-(1,1-difluoroethyl)phenyl]-2-methylpropan-1-amine
CID 116992430
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112941
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid
CID 151387758

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid (CID 117357567) is 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid is CC(F)(F)c1cccc(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is YFGAQZWOQTZQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-12(2,8-11(16)17)9-5-4-6-10(7-9)13(3,14)15/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid?
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 242.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117357567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).