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

C13H14F3N3O — CID 63297615

IUPAC1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#CCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-4-6-11(7-5-10)19-12(20)18-9-3-1-2-8-17/h4-7H,1-3,9H2,(H2,18,19,20)
InChIKeyNFZNZIDZUOGYML-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.52
Rot. Bonds5

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

1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 63297615) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID63297615
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#CCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-4-6-11(7-5-10)19-12(20)18-9-3-1-2-8-17/h4-7H,1-3,9H2,(H2,18,19,20)
InChIKeyNFZNZIDZUOGYML-UHFFFAOYSA-N
XLogP3.52
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
CID 63297190
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid
CID 68878653
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105
1-(3-hydrazinyl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 67816843
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 76953073

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 63297615) is 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea is N#CCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is NFZNZIDZUOGYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)10-4-6-11(7-5-10)19-12(20)18-9-3-1-2-8-17/h4-7H,1-3,9H2,(H2,18,19,20).
What are the key properties of 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 285.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 63297615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).