[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea

C10H7F6N3O — CID 2739147

IUPAC[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3O/c11-9(12,13)6-1-5(4-18-19-8(17)20)2-7(3-6)10(14,15)16/h1-4H,(H3,17,19,20)
InChIKeyFMEIOIBWQZXLSY-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.73
Rot. Bonds2

About [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea

[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 2739147) has the molecular formula C10H7F6N3O and a molecular weight of 299.17 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID2739147
Molecular FormulaC10H7F6N3O
Molecular Weight299.17 g/mol
Exact Mass299.05
IUPAC Name[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3O/c11-9(12,13)6-1-5(4-18-19-8(17)20)2-7(3-6)10(14,15)16/h1-4H,(H3,17,19,20)
InChIKeyFMEIOIBWQZXLSY-UHFFFAOYSA-N
XLogP2.73
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.73
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
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
[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea
CID 6903453

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea (CID 2739147) is [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is FMEIOIBWQZXLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N3O/c11-9(12,13)6-1-5(4-18-19-8(17)20)2-7(3-6)10(14,15)16/h1-4H,(H3,17,19,20).
What are the key properties of [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea?
[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 299.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 2739147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).