3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid

C12H14F2O3 — CID 84704408

IUPAC3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cccc1C(F)F
InChIInChI=1S/C12H14F2O3/c1-7(12(15)16)6-8-4-3-5-9(11(13)14)10(8)17-2/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyVWNOGSMEUGDXKA-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.90
Rot. Bonds5

About 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid

3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 84704408) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
PubChem CID84704408
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cccc1C(F)F
InChIInChI=1S/C12H14F2O3/c1-7(12(15)16)6-8-4-3-5-9(11(13)14)10(8)17-2/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyVWNOGSMEUGDXKA-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
1-bromo-3-[3-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616445
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
2-methyl-3-(2-pentan-3-ylphenyl)propanoic acid
CID 115006023
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid (CID 84704408) is 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid is COc1c(CC(C)C(=O)O)cccc1C(F)F.
What is the InChIKey of 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is VWNOGSMEUGDXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-7(12(15)16)6-8-4-3-5-9(11(13)14)10(8)17-2/h3-5,7,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 244.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 84704408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).