1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea

C10H8F3N3O — CID 61314990

IUPAC1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#CCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)7-1-3-8(4-2-7)16-9(17)15-6-5-14/h1-4H,6H2,(H2,15,16,17)
InChIKeyHZDQBQDTZWRGKQ-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.35
Rot. Bonds2

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

1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 61314990) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID61314990
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#CCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)7-1-3-8(4-2-7)16-9(17)15-6-5-14/h1-4H,6H2,(H2,15,16,17)
InChIKeyHZDQBQDTZWRGKQ-UHFFFAOYSA-N
XLogP2.35
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 91410177
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56724287
1-(2-cyclopropyl-2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 90499492
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 61314990) is 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea is N#CCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HZDQBQDTZWRGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)7-1-3-8(4-2-7)16-9(17)15-6-5-14/h1-4H,6H2,(H2,15,16,17).
What are the key properties of 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 243.19 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61314990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).