[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea

C9H6F5N3O2 — CID 168533631

IUPAC[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OC(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F5N3O2/c10-6-4(3-16-17-8(15)18)1-2-5(7(6)11)19-9(12,13)14/h1-3H,(H3,15,17,18)
InChIKeyZPPGQEZFXSJKAS-UHFFFAOYSA-N
MW283.16 g/mol
LogP1.87
Rot. Bonds3

About [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea

[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea (PubChem CID 168533631) has the molecular formula C9H6F5N3O2 and a molecular weight of 283.16 g/mol. Its IUPAC name is [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
PubChem CID168533631
Molecular FormulaC9H6F5N3O2
Molecular Weight283.16 g/mol
Exact Mass283.04
IUPAC Name[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OC(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F5N3O2/c10-6-4(3-16-17-8(15)18)1-2-5(7(6)11)19-9(12,13)14/h1-3H,(H3,15,17,18)
InChIKeyZPPGQEZFXSJKAS-UHFFFAOYSA-N
XLogP1.87
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168531916
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid
CID 168531850
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
CID 168533678
[(3-chloro-2,4-difluorophenyl)methylideneamino]urea
CID 168531838
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
ethyl 2-[2-[2-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624989
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533600
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536298
tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
CID 168533667

Frequently Asked Questions

What is the IUPAC name of [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea (CID 168533631) is [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(OC(F)(F)F)c(F)c1F.
What is the InChIKey of [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The InChIKey is ZPPGQEZFXSJKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N3O2/c10-6-4(3-16-17-8(15)18)1-2-5(7(6)11)19-9(12,13)14/h1-3H,(H3,15,17,18).
What are the key properties of [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea has a molecular weight of 283.16 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).