1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea

C12H8F3N5O2 — CID 57474553

IUPAC1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESN#C/C(N)=C(\C#N)NC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H8F3N5O2/c13-12(14,15)22-10-4-2-1-3-8(10)19-11(21)20-9(6-17)7(18)5-16/h1-4H,18H2,(H2,19,20,21)/b9-7-
InChIKeyYIIRAYAKTMMRHN-CLFYSBASSA-N
MW311.22 g/mol
LogP1.92
Rot. Bonds3

About 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 57474553) has the molecular formula C12H8F3N5O2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID57474553
Molecular FormulaC12H8F3N5O2
Molecular Weight311.22 g/mol
Exact Mass311.06
IUPAC Name1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESN#C/C(N)=C(\C#N)NC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H8F3N5O2/c13-12(14,15)22-10-4-2-1-3-8(10)19-11(21)20-9(6-17)7(18)5-16/h1-4H,18H2,(H2,19,20,21)/b9-7-
InChIKeyYIIRAYAKTMMRHN-CLFYSBASSA-N
XLogP1.92
TPSA123.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate
CID 141219476
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-phenylphenyl)urea
CID 57474704
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
N-carbamoyl-2-[2-(trifluoromethoxy)anilino]propanamide
CID 43089308
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
3-bromo-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 112683678
2,2,3,3-tetrafluoro-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 103732361

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 57474553) is 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea is N#C/C(N)=C(\C#N)NC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is YIIRAYAKTMMRHN-CLFYSBASSA-N. The full InChI is InChI=1S/C12H8F3N5O2/c13-12(14,15)22-10-4-2-1-3-8(10)19-11(21)20-9(6-17)7(18)5-16/h1-4H,18H2,(H2,19,20,21)/b9-7-.
What are the key properties of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 311.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 57474553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).