3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea

C16H15F3N4O2 — CID 134123915

IUPAC3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(Nc1ccccc1)NN(CC(F)(F)F)C(=O)Nc1ccccc1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)11-23(15(25)21-13-9-5-2-6-10-13)22-14(24)20-12-7-3-1-4-8-12/h1-10H,11H2,(H,21,25)(H2,20,22,24)
InChIKeyAJTAHBLJCOTYPC-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.82
Rot. Bonds3

About 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea

3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 134123915) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea
PubChem CID134123915
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(Nc1ccccc1)NN(CC(F)(F)F)C(=O)Nc1ccccc1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)11-23(15(25)21-13-9-5-2-6-10-13)22-14(24)20-12-7-3-1-4-8-12/h1-10H,11H2,(H,21,25)(H2,20,22,24)
InChIKeyAJTAHBLJCOTYPC-UHFFFAOYSA-N
XLogP3.82
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892761
1,1-dimethyl-3-(phenylcarbamoyl)-3-propylurea
CID 12876113
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
1-phenyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
CID 15438831
4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 126804910
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 107481973
1,1-diphenyl-3-(phenylcarbamoyl)urea
CID 71359478
2-[(3-chlorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258723
1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756384
1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507885
N,N',N'-triphenyloxamide
CID 54357836
1-chloro-1-methyl-3-phenylurea
CID 173170547

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea (CID 134123915) is 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea is O=C(Nc1ccccc1)NN(CC(F)(F)F)C(=O)Nc1ccccc1.
What is the InChIKey of 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is AJTAHBLJCOTYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)11-23(15(25)21-13-9-5-2-6-10-13)22-14(24)20-12-7-3-1-4-8-12/h1-10H,11H2,(H,21,25)(H2,20,22,24).
What are the key properties of 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea?
3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 352.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 134123915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).