[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea

C8H4F5N3O — CID 6903453

IUPAC[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H4F5N3O/c9-3-2(1-15-16-8(14)17)4(10)6(12)7(13)5(3)11/h1H,(H3,14,16,17)/b15-1+
InChIKeySYORFDLAKRSGMU-JPCFUAGBSA-N
MW253.13 g/mol
LogP1.38
Rot. Bonds2

About [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea

[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea (PubChem CID 6903453) has the molecular formula C8H4F5N3O and a molecular weight of 253.13 g/mol. Its IUPAC name is [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea
PubChem CID6903453
Molecular FormulaC8H4F5N3O
Molecular Weight253.13 g/mol
Exact Mass253.03
IUPAC Name[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H4F5N3O/c9-3-2(1-15-16-8(14)17)4(10)6(12)7(13)5(3)11/h1H,(H3,14,16,17)/b15-1+
InChIKeySYORFDLAKRSGMU-JPCFUAGBSA-N
XLogP1.38
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea?
The IUPAC name of [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea (CID 6903453) is [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea is NC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea?
The InChIKey is SYORFDLAKRSGMU-JPCFUAGBSA-N. The full InChI is InChI=1S/C8H4F5N3O/c9-3-2(1-15-16-8(14)17)4(10)6(12)7(13)5(3)11/h1H,(H3,14,16,17)/b15-1+.
What are the key properties of [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea?
[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea has a molecular weight of 253.13 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]urea is sourced from PubChem (CID 6903453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).