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

C11H9Cl2F3N2O3 — CID 79791312

IUPAC2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1ccc(Cl)cc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9Cl2F3N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-7-3-2-5(12)4-6(7)13/h2-4H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyNRKUYEZXLAJFLL-UHFFFAOYSA-N
MW345.10 g/mol
LogP3.52
Rot. Bonds3

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

2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791312) has the molecular formula C11H9Cl2F3N2O3 and a molecular weight of 345.10 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791312
Molecular FormulaC11H9Cl2F3N2O3
Molecular Weight345.10 g/mol
Exact Mass343.99
IUPAC Name2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1ccc(Cl)cc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9Cl2F3N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-7-3-2-5(12)4-6(7)13/h2-4H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyNRKUYEZXLAJFLL-UHFFFAOYSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791707
2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791504
2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791539
2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790048
4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300019
5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide
CID 163171806
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430752
1-(2,4-dichlorophenyl)-3-dichlorophosphorylurea
CID 91621924

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791312) is 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Nc1ccc(Cl)cc1Cl)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NRKUYEZXLAJFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-7-3-2-5(12)4-6(7)13/h2-4H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 345.10 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).