[[2-(trifluoromethyl)phenyl]methylideneamino]urea

C9H8F3N3O — CID 2588640

IUPAC[[2-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-4-2-1-3-6(7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)
InChIKeyLFQPGRSFNZYVGH-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.71
Rot. Bonds2

About [[2-(trifluoromethyl)phenyl]methylideneamino]urea

[[2-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 2588640) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is [[2-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID2588640
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name[[2-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-4-2-1-3-6(7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)
InChIKeyLFQPGRSFNZYVGH-UHFFFAOYSA-N
XLogP1.71
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.71
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 [[2-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[2-(trifluoromethyl)phenyl]methylideneamino]urea (CID 2588640) is [[2-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[2-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[2-(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccccc1C(F)(F)F.
What is the InChIKey of [[2-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is LFQPGRSFNZYVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-9(11,12)7-4-2-1-3-6(7)5-14-15-8(13)16/h1-5H,(H3,13,15,16).
What are the key properties of [[2-(trifluoromethyl)phenyl]methylideneamino]urea?
[[2-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 231.18 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 2588640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).