[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea

C12H12F3N3O — CID 78146161

IUPAC[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea
SMILESCC(=CC(=NNC(N)=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3N3O/c1-8(9-5-3-2-4-6-9)7-10(12(13,14)15)17-18-11(16)19/h2-7H,1H3,(H3,16,18,19)
InChIKeyYRSKINFEDUYNKP-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.68
Rot. Bonds3

About [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea

[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea (PubChem CID 78146161) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea.

Molecular Properties

Compound Name[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea
PubChem CID78146161
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea
SMILESCC(=CC(=NNC(N)=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3N3O/c1-8(9-5-3-2-4-6-9)7-10(12(13,14)15)17-18-11(16)19/h2-7H,1H3,(H3,16,18,19)
InChIKeyYRSKINFEDUYNKP-UHFFFAOYSA-N
XLogP2.68
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea?
The IUPAC name of [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea (CID 78146161) is [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea.
What is the SMILES notation for [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea?
The canonical SMILES for [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea is CC(=CC(=NNC(N)=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea?
The InChIKey is YRSKINFEDUYNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-8(9-5-3-2-4-6-9)7-10(12(13,14)15)17-18-11(16)19/h2-7H,1H3,(H3,16,18,19).
What are the key properties of [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea?
[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea has a molecular weight of 271.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea is sourced from PubChem (CID 78146161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).