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

C9H8F3N3O — CID 2381518

IUPAC[[3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-3-1-2-6(4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)
InChIKeyRGUBCECVUGJHQA-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.71
Rot. Bonds2

About [[3-(trifluoromethyl)phenyl]methylideneamino]urea

[[3-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 2381518) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is [[3-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID2381518
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name[[3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-3-1-2-6(4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)
InChIKeyRGUBCECVUGJHQA-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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Related Compounds

Hydrazinecarboxamide, 2-(3-phenyl-2-propenylidene)-
CID 9568139
3,5-Bis(trifluoromethyl)benzaldehyde thiosemicarbazone
CID 9645531
Benzaldehyde semicarbazone
CID 6861419
2,4,6-Triethylbenzaldehyde semicarbazone
CID 6894151
3,5-Difluorobenzaldehyde carbamoylhydrazone
CID 9580620
[(Z)-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienylidene]amino]urea
CID 5606732
[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 6903365
(2E)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-ylidene]hydrazinecarboxamide
CID 9667263
4-Methylbenzaldehyde semicarbazone
CID 5705538
Cinnamaldehyde, semicarbazone
CID 235545
(2E)-2-[3-(trifluoromethyl)benzylidene]hydrazinecarbothioamide
CID 9580972
N'-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 6902969

Frequently Asked Questions

What is the IUPAC name of [[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(trifluoromethyl)phenyl]methylideneamino]urea (CID 2381518) is [[3-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is RGUBCECVUGJHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-9(11,12)7-3-1-2-6(4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16).
What are the key properties of [[3-(trifluoromethyl)phenyl]methylideneamino]urea?
[[3-(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 [[3-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 2381518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).