1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea

C15H10F3N3O — CID 108896183

IUPAC1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)11-5-7-12(8-6-11)20-14(22)21-13-4-2-1-3-10(13)9-19/h1-8H,(H2,20,21,22)
InChIKeyKKDBQWGTHWTNHW-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.22
Rot. Bonds2

About 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 108896183) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID108896183
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)11-5-7-12(8-6-11)20-14(22)21-13-4-2-1-3-10(13)9-19/h1-8H,(H2,20,21,22)
InChIKeyKKDBQWGTHWTNHW-UHFFFAOYSA-N
XLogP4.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
4-[(2-cyanophenyl)carbamoylamino]benzoate
CID 7057070
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968687
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-cyanophenyl)-3-(2-iodophenyl)urea
CID 108868891
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
2-[(2-cyanophenyl)carbamoylamino]benzoic acid
CID 61189461

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 108896183) is 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea is N#Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KKDBQWGTHWTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)11-5-7-12(8-6-11)20-14(22)21-13-4-2-1-3-10(13)9-19/h1-8H,(H2,20,21,22).
What are the key properties of 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 305.26 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108896183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).