1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea

C15H10F3N3O2 — CID 2812217

IUPAC1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)23-13-7-5-12(6-8-13)21-14(22)20-11-3-1-10(9-19)2-4-11/h1-8H,(H2,20,21,22)
InChIKeyKASIKKPOWBAPGT-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.10
Rot. Bonds3

About 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2812217) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2812217
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)23-13-7-5-12(6-8-13)21-14(22)20-11-3-1-10(9-19)2-4-11/h1-8H,(H2,20,21,22)
InChIKeyKASIKKPOWBAPGT-UHFFFAOYSA-N
XLogP4.10
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 2812217) is 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea is N#Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KASIKKPOWBAPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-15(17,18)23-13-7-5-12(6-8-13)21-14(22)20-11-3-1-10(9-19)2-4-11/h1-8H,(H2,20,21,22).
What are the key properties of 1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-cyanophenyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 321.26 g/mol, XLogP of 4.10, 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-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2812217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).