2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid

C10H8F2O4 — CID 117331895

IUPAC2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)cc1C(F)F
InChIInChI=1S/C10H8F2O4/c1-16-7-3-2-5(8(13)10(14)15)4-6(7)9(11)12/h2-4,9H,1H3,(H,14,15)
InChIKeyNAOSSBDQZQTBMY-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.90
Rot. Bonds4

About 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid

2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid (PubChem CID 117331895) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
PubChem CID117331895
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)cc1C(F)F
InChIInChI=1S/C10H8F2O4/c1-16-7-3-2-5(8(13)10(14)15)4-6(7)9(11)12/h2-4,9H,1H3,(H,14,15)
InChIKeyNAOSSBDQZQTBMY-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

2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid
CID 117404185
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117447172
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
2-[4-(difluoromethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409616
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid (CID 117331895) is 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid is COc1ccc(C(=O)C(=O)O)cc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid?
The InChIKey is NAOSSBDQZQTBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-16-7-3-2-5(8(13)10(14)15)4-6(7)9(11)12/h2-4,9H,1H3,(H,14,15).
What are the key properties of 2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid?
2-[3-(difluoromethyl)-4-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-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117331895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).