1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea

C10H8F3N3O2 — CID 112700266

IUPAC1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
SMILESN#Cc1ccc(NC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)6-18-16-9(17)15-8-3-1-7(5-14)2-4-8/h1-4H,6H2,(H2,15,16,17)
InChIKeyVCVLTKVTBBFKEK-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.17
Rot. Bonds3

About 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea

1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea (PubChem CID 112700266) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
PubChem CID112700266
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
SMILESN#Cc1ccc(NC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)6-18-16-9(17)15-8-3-1-7(5-14)2-4-8/h1-4H,6H2,(H2,15,16,17)
InChIKeyVCVLTKVTBBFKEK-UHFFFAOYSA-N
XLogP2.17
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424
1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 154930461
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498
2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide
CID 166224595
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123852561
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
CID 71247406
2-hydroxyethyl N-(4-cyanophenyl)carbamate
CID 79345947
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea (CID 112700266) is 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea is N#Cc1ccc(NC(=O)NOCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
The InChIKey is VCVLTKVTBBFKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)6-18-16-9(17)15-8-3-1-7(5-14)2-4-8/h1-4H,6H2,(H2,15,16,17).
What are the key properties of 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea has a molecular weight of 259.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea is sourced from PubChem (CID 112700266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).