3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid

C14H18F2O3 — CID 117433409

IUPAC3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cccc1C(C)(F)F
InChIInChI=1S/C14H18F2O3/c1-13(2,12(17)18)8-9-6-5-7-10(11(9)19-4)14(3,15)16/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyKQAIVJRTJSPMLX-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.46
Rot. Bonds5

About 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid

3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid (PubChem CID 117433409) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
PubChem CID117433409
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cccc1C(C)(F)F
InChIInChI=1S/C14H18F2O3/c1-13(2,12(17)18)8-9-6-5-7-10(11(9)19-4)14(3,15)16/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyKQAIVJRTJSPMLX-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
3-[2-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107937
[3-(1,1-difluoroethyl)-2-methoxyphenyl]methanesulfonyl chloride
CID 117458195
2-(3-tert-butyl-2-methoxyphenyl)acetic acid
CID 21199434
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704413
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
CID 84705009
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid (CID 117433409) is 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid is COc1c(CC(C)(C)C(=O)O)cccc1C(C)(F)F.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is KQAIVJRTJSPMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-13(2,12(17)18)8-9-6-5-7-10(11(9)19-4)14(3,15)16/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid?
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 272.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117433409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).