1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea

C9H8F3N3O2 — CID 11791501

IUPAC1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESO=C(NO)N/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-3-1-2-6(4-7)5-13-14-8(16)15-17/h1-5,17H,(H2,14,15,16)/b13-5+
InChIKeyQCPNDGQZBXRPGR-WLRTZDKTSA-N
MW247.18 g/mol
LogP1.73
Rot. Bonds2

About 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea

1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 11791501) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID11791501
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESO=C(NO)N/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-3-1-2-6(4-7)5-13-14-8(16)15-17/h1-5,17H,(H2,14,15,16)/b13-5+
InChIKeyQCPNDGQZBXRPGR-WLRTZDKTSA-N
XLogP1.73
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde semicarbazone
CID 6861419
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
(2E)-2-[3-(trifluoromethyl)benzylidene]hydrazinecarbothioamide
CID 9580972
N'-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 6902969
2,6-Difluorobenzaldehyde carbamoylhydrazone
CID 6903596
(E)-1-(4-fluorobenzylidene)semicarbazide
CID 9645690
1-hydroxy-2-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 11820804
1-hydroxy-3-[(E)-(3-iodophenyl)methylideneamino]urea
CID 11088055

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea (CID 11791501) is 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea is O=C(NO)N/N=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is QCPNDGQZBXRPGR-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)7-3-1-2-6(4-7)5-13-14-8(16)15-17/h1-5,17H,(H2,14,15,16)/b13-5+.
What are the key properties of 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 247.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 11791501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).