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

C12H14F2O3 — CID 84704413

IUPAC2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1c(C(C)C(=O)O)cccc1C(C)(F)F
InChIInChI=1S/C12H14F2O3/c1-7(11(15)16)8-5-4-6-9(10(8)17-3)12(2,13)14/h4-7H,1-3H3,(H,15,16)
InChIKeyROHREYSDDZJPLY-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.99
Rot. Bonds4

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

2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid (PubChem CID 84704413) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
PubChem CID84704413
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1c(C(C)C(=O)O)cccc1C(C)(F)F
InChIInChI=1S/C12H14F2O3/c1-7(11(15)16)8-5-4-6-9(10(8)17-3)12(2,13)14/h4-7H,1-3H3,(H,15,16)
InChIKeyROHREYSDDZJPLY-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
CID 84705009
2-[2-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
CID 115113081
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117433409
1-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-one
CID 170837607
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173
2-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propanoic acid
CID 175420502
2-(3-chloro-4-fluoro-2-methoxyphenyl)propanoic acid
CID 117337131
2-amino-2-[2-(1,1-difluoroethyl)-6-methoxyphenyl]acetic acid
CID 84704990
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid (CID 84704413) is 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid is COc1c(C(C)C(=O)O)cccc1C(C)(F)F.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is ROHREYSDDZJPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-7(11(15)16)8-5-4-6-9(10(8)17-3)12(2,13)14/h4-7H,1-3H3,(H,15,16).
What are the key properties of 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 244.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 84704413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).