2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid

C11H11F2NO3 — CID 166132491

IUPAC2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid
SMILES[H]/N=C(\C)c1c(O)ccc(C)c1C(F)(F)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-5-3-4-7(15)8(6(2)14)9(5)11(12,13)10(16)17/h3-4,14-15H,1-2H3,(H,16,17)/b14-6+
InChIKeySUHSICAMQYMZDO-MKMNVTDBSA-N
MW243.21 g/mol
LogP2.26
Rot. Bonds3

About 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid

2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid (PubChem CID 166132491) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid
PubChem CID166132491
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid
SMILES[H]/N=C(\C)c1c(O)ccc(C)c1C(F)(F)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-5-3-4-7(15)8(6(2)14)9(5)11(12,13)10(16)17/h3-4,14-15H,1-2H3,(H,16,17)/b14-6+
InChIKeySUHSICAMQYMZDO-MKMNVTDBSA-N
XLogP2.26
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
CID 87501378
2-[2-Methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
CID 87501380
2-[3-Hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
CID 142162870
Ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate
CID 166132479
3-(5-Fluoro-2-hydroxyphenyl)-2-iminopentanoic acid
CID 174673648
5-[4-Hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid
CID 174994151
5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
CID 83488181
6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
CID 83488182
3-[2-Hydroxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 84706475
3-[2-Hydroxy-6-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706476
2-[5-Hydroxy-2-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883922
3-[2-Hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117409688

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid (CID 166132491) is 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid is [H]/N=C(\C)c1c(O)ccc(C)c1C(F)(F)C(=O)O.
What is the InChIKey of 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid?
The InChIKey is SUHSICAMQYMZDO-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-5-3-4-7(15)8(6(2)14)9(5)11(12,13)10(16)17/h3-4,14-15H,1-2H3,(H,16,17)/b14-6+.
What are the key properties of 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid?
2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid has a molecular weight of 243.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).