2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid

C10H8F2O4 — CID 117331891

IUPAC2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(F)F)ccc1C(=O)C(=O)O
InChIInChI=1S/C10H8F2O4/c1-16-7-4-5(9(11)12)2-3-6(7)8(13)10(14)15/h2-4,9H,1H3,(H,14,15)
InChIKeyRPWUOEKRPIDOOG-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.90
Rot. Bonds4

About 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid

2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid (PubChem CID 117331891) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
PubChem CID117331891
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(F)F)ccc1C(=O)C(=O)O
InChIInChI=1S/C10H8F2O4/c1-16-7-4-5(9(11)12)2-3-6(7)8(13)10(14)15/h2-4,9H,1H3,(H,14,15)
InChIKeyRPWUOEKRPIDOOG-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
CID 177238209
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
CID 82302738
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117302524
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 84680200
2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
CID 117331895
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
1-[5-(difluoromethyl)-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117330012

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid (CID 117331891) is 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid is COc1cc(C(F)F)ccc1C(=O)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid?
The InChIKey is RPWUOEKRPIDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-16-7-4-5(9(11)12)2-3-6(7)8(13)10(14)15/h2-4,9H,1H3,(H,14,15).
What are the key properties of 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid?
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid has a molecular weight of 230.17 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117331891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).