3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

C15H18ClF3N2O2 — CID 71796149

IUPAC3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ccc(Cl)cc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C15H18ClF3N2O2/c16-12-3-1-11(2-4-12)9-20-14(22)21(10-15(17,18)19)13-5-7-23-8-6-13/h1-4,13H,5-10H2,(H,20,22)
InChIKeyNIFUQPKRGCGOQP-UHFFFAOYSA-N
MW350.77 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 71796149) has the molecular formula C15H18ClF3N2O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID71796149
Molecular FormulaC15H18ClF3N2O2
Molecular Weight350.77 g/mol
Exact Mass350.10
IUPAC Name3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ccc(Cl)cc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C15H18ClF3N2O2/c16-12-3-1-11(2-4-12)9-20-14(22)21(10-15(17,18)19)13-5-7-23-8-6-13/h1-4,13H,5-10H2,(H,20,22)
InChIKeyNIFUQPKRGCGOQP-UHFFFAOYSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 71796149) is 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is O=C(NCc1ccc(Cl)cc1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is NIFUQPKRGCGOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O2/c16-12-3-1-11(2-4-12)9-20-14(22)21(10-15(17,18)19)13-5-7-23-8-6-13/h1-4,13H,5-10H2,(H,20,22).
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 350.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71796149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).