1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea

C12H16F3N3O — CID 55102555

IUPAC1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-3-5-10(6-4-9)18-11(19)17-8-2-1-7-16/h3-6H,1-2,7-8,16H2,(H2,17,18,19)
InChIKeyZONISZPJBAHLHM-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.57
Rot. Bonds5

About 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 55102555) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID55102555
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-3-5-10(6-4-9)18-11(19)17-8-2-1-7-16/h3-6H,1-2,7-8,16H2,(H2,17,18,19)
InChIKeyZONISZPJBAHLHM-UHFFFAOYSA-N
XLogP2.57
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(3-hydrazinyl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 67816843
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942
2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid
CID 68878653
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 76953073
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
N-(2-aminoethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 43315998
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 55102555) is 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea is NCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZONISZPJBAHLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)9-3-5-10(6-4-9)18-11(19)17-8-2-1-7-16/h3-6H,1-2,7-8,16H2,(H2,17,18,19).
What are the key properties of 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 275.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 55102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).