1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea

C15H16F3N3O2 — CID 169150581

IUPAC1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
SMILESC=C(CCNC(=O)NCc1cccc(OCC#N)c1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c1-11(15(16,17)18)5-7-20-14(22)21-10-12-3-2-4-13(9-12)23-8-6-19/h2-4,9H,1,5,7-8,10H2,(H2,20,21,22)
InChIKeyJDSXWLIWUBCDMS-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.90
Rot. Bonds7

About 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea

1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea (PubChem CID 169150581) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea.

Molecular Properties

Compound Name1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
PubChem CID169150581
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
SMILESC=C(CCNC(=O)NCc1cccc(OCC#N)c1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c1-11(15(16,17)18)5-7-20-14(22)21-10-12-3-2-4-13(9-12)23-8-6-19/h2-4,9H,1,5,7-8,10H2,(H2,20,21,22)
InChIKeyJDSXWLIWUBCDMS-UHFFFAOYSA-N
XLogP2.90
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea 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-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150598
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 86946585
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
1-[(3-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110894196
1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86946548
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 86967828
1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 51116764
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The IUPAC name of 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea (CID 169150581) is 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea.
What is the SMILES notation for 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The canonical SMILES for 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea is C=C(CCNC(=O)NCc1cccc(OCC#N)c1)C(F)(F)F.
What is the InChIKey of 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The InChIKey is JDSXWLIWUBCDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-11(15(16,17)18)5-7-20-14(22)21-10-12-3-2-4-13(9-12)23-8-6-19/h2-4,9H,1,5,7-8,10H2,(H2,20,21,22).
What are the key properties of 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea has a molecular weight of 327.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea is sourced from PubChem (CID 169150581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).