2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H9ClF4N2O3 — CID 79791707

IUPAC2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1cc(Cl)ccc1F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9ClF4N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-7-4-5(12)2-3-6(7)13/h2-4H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyNFSUNDWDXSRTMR-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.01
Rot. Bonds3

About 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791707) has the molecular formula C11H9ClF4N2O3 and a molecular weight of 328.65 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791707
Molecular FormulaC11H9ClF4N2O3
Molecular Weight328.65 g/mol
Exact Mass328.02
IUPAC Name2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1cc(Cl)ccc1F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9ClF4N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-7-4-5(12)2-3-6(7)13/h2-4H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyNFSUNDWDXSRTMR-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
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
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
2-[(5-chloro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61265931
2-(2-carbamoyl-5-chloroanilino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79797934
5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide
CID 163171806
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
2-(5-chloro-2-fluoroanilino)-2-oxoacetic acid
CID 43444985
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791707) is 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Nc1cc(Cl)ccc1F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NFSUNDWDXSRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N2O3/c1-10(8(19)20,11(14,15)16)18-9(21)17-7-4-5(12)2-3-6(7)13/h2-4H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 328.65 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).