ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate

C10H7F5N2O2 — CID 6892731

IUPACethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5N2O2/c1-2-19-10(18)17-16-3-4-5(11)7(13)9(15)8(14)6(4)12/h3H,2H2,1H3,(H,17,18)/b16-3+
InChIKeyYBQNZFZTWPWOKO-HQYXKAPLSA-N
MW282.17 g/mol
LogP2.46
Rot. Bonds3

About ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate

ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate (PubChem CID 6892731) has the molecular formula C10H7F5N2O2 and a molecular weight of 282.17 g/mol. Its IUPAC name is ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate
PubChem CID6892731
Molecular FormulaC10H7F5N2O2
Molecular Weight282.17 g/mol
Exact Mass282.04
IUPAC Nameethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5N2O2/c1-2-19-10(18)17-16-3-4-5(11)7(13)9(15)8(14)6(4)12/h3H,2H2,1H3,(H,17,18)/b16-3+
InChIKeyYBQNZFZTWPWOKO-HQYXKAPLSA-N
XLogP2.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate (CID 6892731) is ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate is CCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate?
The InChIKey is YBQNZFZTWPWOKO-HQYXKAPLSA-N. The full InChI is InChI=1S/C10H7F5N2O2/c1-2-19-10(18)17-16-3-4-5(11)7(13)9(15)8(14)6(4)12/h3H,2H2,1H3,(H,17,18)/b16-3+.
What are the key properties of ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate?
ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate has a molecular weight of 282.17 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 6892731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).