1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea

C15H11F3N4O — CID 60609345

IUPAC1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(NNC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-6-1-2-7-13(12)20-14(23)22-21-11-5-3-4-10(8-11)9-19/h1-8,21H,(H2,20,22,23)
InChIKeyICZBJHMUNUHECX-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.73
Rot. Bonds3

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

1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 60609345) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID60609345
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(NNC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-6-1-2-7-13(12)20-14(23)22-21-11-5-3-4-10(8-11)9-19/h1-8,21H,(H2,20,22,23)
InChIKeyICZBJHMUNUHECX-UHFFFAOYSA-N
XLogP3.73
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 17425595
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
CID 3539106
1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea
CID 67564393
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866576
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108969688
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-iodophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61400274
1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 127058276
2-[N-acetyl-2-(trifluoromethyl)anilino]-N-(3-cyanophenyl)acetamide
CID 113175093

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea (CID 60609345) is 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea is N#Cc1cccc(NNC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is ICZBJHMUNUHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)12-6-1-2-7-13(12)20-14(23)22-21-11-5-3-4-10(8-11)9-19/h1-8,21H,(H2,20,22,23).
What are the key properties of 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea?
1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 320.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 60609345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).