[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea

C9H6F5N3O — CID 168533259

IUPAC[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H6F5N3O/c10-5-1-4(3-16-17-8(15)18)2-6(11)7(5)9(12,13)14/h1-3H,(H3,15,17,18)
InChIKeyQFPWMXDPZUSIMX-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.99
Rot. Bonds2

About [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea

[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 168533259) has the molecular formula C9H6F5N3O and a molecular weight of 267.16 g/mol. Its IUPAC name is [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID168533259
Molecular FormulaC9H6F5N3O
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Name[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H6F5N3O/c10-5-1-4(3-16-17-8(15)18)2-6(11)7(5)9(12,13)14/h1-3H,(H3,15,17,18)
InChIKeyQFPWMXDPZUSIMX-UHFFFAOYSA-N
XLogP1.99
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.99
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

[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
CID 168532968
[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 136727835
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533940
[(E)-benzylideneamino]urea
CID 6861419
[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]urea
CID 168533832
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
CID 168534076
[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54483879
[(2,3,6-trifluorophenyl)methylideneamino]urea
CID 168531688
[(2,4-difluoro-5-methylphenyl)methylideneamino]urea
CID 168532545

Frequently Asked Questions

What is the IUPAC name of [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea (CID 168533259) is [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is QFPWMXDPZUSIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N3O/c10-5-1-4(3-16-17-8(15)18)2-6(11)7(5)9(12,13)14/h1-3H,(H3,15,17,18).
What are the key properties of [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea?
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 267.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).