[(2,3,6-trifluorophenyl)methylideneamino]urea

C8H6F3N3O — CID 168531688

IUPAC[(2,3,6-trifluorophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C8H6F3N3O/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyCNPHARVUQNFRHD-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.11
Rot. Bonds2

About [(2,3,6-trifluorophenyl)methylideneamino]urea

[(2,3,6-trifluorophenyl)methylideneamino]urea (PubChem CID 168531688) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is [(2,3,6-trifluorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(2,3,6-trifluorophenyl)methylideneamino]urea
PubChem CID168531688
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name[(2,3,6-trifluorophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C8H6F3N3O/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyCNPHARVUQNFRHD-UHFFFAOYSA-N
XLogP1.11
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

[(6-bromo-2,3-difluorophenyl)methylideneamino]urea
CID 168531753
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[(3-chloro-2,4-difluorophenyl)methylideneamino]urea
CID 168531838
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
CID 168536553
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
CID 168533678
[(Z)-(4-chloro-2,6-diiodophenyl)methylideneamino]urea
CID 154707892
[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea
CID 168533556

Frequently Asked Questions

What is the IUPAC name of [(2,3,6-trifluorophenyl)methylideneamino]urea?
The IUPAC name of [(2,3,6-trifluorophenyl)methylideneamino]urea (CID 168531688) is [(2,3,6-trifluorophenyl)methylideneamino]urea.
What is the SMILES notation for [(2,3,6-trifluorophenyl)methylideneamino]urea?
The canonical SMILES for [(2,3,6-trifluorophenyl)methylideneamino]urea is NC(=O)NN=Cc1c(F)ccc(F)c1F.
What is the InChIKey of [(2,3,6-trifluorophenyl)methylideneamino]urea?
The InChIKey is CNPHARVUQNFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15).
What are the key properties of [(2,3,6-trifluorophenyl)methylideneamino]urea?
[(2,3,6-trifluorophenyl)methylideneamino]urea has a molecular weight of 217.15 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3,6-trifluorophenyl)methylideneamino]urea is sourced from PubChem (CID 168531688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).