2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H9F5N2O3 — CID 79791504

IUPAC2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1ccc(F)c(F)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9F5N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-5-2-3-6(12)7(13)4-5/h2-4H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyINABJZQILMWGNW-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.49
Rot. Bonds3

About 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791504) has the molecular formula C11H9F5N2O3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791504
Molecular FormulaC11H9F5N2O3
Molecular Weight312.19 g/mol
Exact Mass312.05
IUPAC Name2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1ccc(F)c(F)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9F5N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-5-2-3-6(12)7(13)4-5/h2-4H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyINABJZQILMWGNW-UHFFFAOYSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790048
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
CID 71672999
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791707
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea
CID 71672898
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62813765
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791539
1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3763326
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 62812916
1-(3,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216738

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791504) is 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Nc1ccc(F)c(F)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is INABJZQILMWGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-5-2-3-6(12)7(13)4-5/h2-4H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 312.19 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).