4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

C12H13F3N2O3 — CID 28511821

IUPAC4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)8-3-1-4-9(7-8)17-11(20)16-6-2-5-10(18)19/h1,3-4,7H,2,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyAWKXNCJLNZSHAQ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.69
Rot. Bonds5

About 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 28511821) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID28511821
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)8-3-1-4-9(7-8)17-11(20)16-6-2-5-10(18)19/h1,3-4,7H,2,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyAWKXNCJLNZSHAQ-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
3-[(3-tert-butylphenyl)carbamoylamino]propanoic acid
CID 67975455
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
CID 122003816
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 28511821) is 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is AWKXNCJLNZSHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)8-3-1-4-9(7-8)17-11(20)16-6-2-5-10(18)19/h1,3-4,7H,2,5-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 28511821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).