1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea

C11H9F3N4O2 — CID 3539106

IUPAC1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN#CCC(=O)NNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-2-4-8(7)16-10(20)18-17-9(19)5-6-15/h1-4H,5H2,(H,17,19)(H2,16,18,20)
InChIKeyVDZJYEPGJKRYOF-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.77
Rot. Bonds2

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

1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3539106) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3539106
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN#CCC(=O)NNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-2-4-8(7)16-10(20)18-17-9(19)5-6-15/h1-4H,5H2,(H,17,19)(H2,16,18,20)
InChIKeyVDZJYEPGJKRYOF-UHFFFAOYSA-N
XLogP1.77
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.77
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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
2-(cyanomethylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96694920
1-[(2-cyanoacetyl)amino]-3-(2,6-diethylphenyl)urea
CID 14198984
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-cyano-N-[2-[hydroxy(diphenyl)methyl]phenyl]acetamide
CID 168522643
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
CID 60609345
1-[(4-methoxybenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
CID 5140613
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
2-[1-cyanopropan-2-yl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78889854
2-cyano-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168520948

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea (CID 3539106) is 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea is N#CCC(=O)NNC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VDZJYEPGJKRYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-2-4-8(7)16-10(20)18-17-9(19)5-6-15/h1-4H,5H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 286.21 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3539106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).