(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine

C17H18F5NO2 — CID 91749555

IUPAC(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine
SMILESCCCCCC1OC1/C=C/C=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H18F5NO2/c1-2-3-4-6-11-12(25-11)7-5-8-23-24-9-10-13(18)15(20)17(22)16(21)14(10)19/h5,7-8,11-12H,2-4,6,9H2,1H3/b7-5+,23-8?
InChIKeyXWSHGXHSCROHSI-MFOUKIMPSA-N
MW363.33 g/mol
LogP4.79
Rot. Bonds9

About (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine

(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine (PubChem CID 91749555) has the molecular formula C17H18F5NO2 and a molecular weight of 363.33 g/mol. Its IUPAC name is (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine
PubChem CID91749555
Molecular FormulaC17H18F5NO2
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine
SMILESCCCCCC1OC1/C=C/C=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H18F5NO2/c1-2-3-4-6-11-12(25-11)7-5-8-23-24-9-10-13(18)15(20)17(22)16(21)14(10)19/h5,7-8,11-12H,2-4,6,9H2,1H3/b7-5+,23-8?
InChIKeyXWSHGXHSCROHSI-MFOUKIMPSA-N
XLogP4.79
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

Acrolein O-pentafluorophenylmethyl-oxime
CID 13828263
Crotonaldehyde-O-pentafluorophenylmethyl-oxime
CID 9603567
trans-2-Hexenal oxime, o-[(pentafluorophenyl)methyl]-
CID 9603566
trans-2-Pentenal oxime, o-[(pentafluorophenyl)methyl]-
CID 9603568
2,4-Hexadienal oxime, o-[(pentafluorophenyl)methyl]-
CID 9603581
2-Heptenal, PFBO, # 1
CID 14366956
(E)-2-Nonal, pentafluorobenzyl oxime
CID 91727649
(E, E)-2,4-Nonal, pentafluorobenzyl oxime
CID 91740472
(z)-11-Hexadecenal pentafluorobenzyl oxime
CID 129863988
Hydroxynonenal pentafluorobenzyl-oxime
CID 172432558
(Z,2R,3R)-N-methoxy-2,4-dimethyl-3-phenylmethoxypentan-1-imine
CID 6518409
Crotonaldehyde O-pentafluorophenylmethyl-oxime
CID 91746720

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine?
The IUPAC name of (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine (CID 91749555) is (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine.
What is the SMILES notation for (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine?
The canonical SMILES for (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine is CCCCCC1OC1/C=C/C=NOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine?
The InChIKey is XWSHGXHSCROHSI-MFOUKIMPSA-N. The full InChI is InChI=1S/C17H18F5NO2/c1-2-3-4-6-11-12(25-11)7-5-8-23-24-9-10-13(18)15(20)17(22)16(21)14(10)19/h5,7-8,11-12H,2-4,6,9H2,1H3/b7-5+,23-8?.
What are the key properties of (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine?
(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine has a molecular weight of 363.33 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-(3-pentyloxiran-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 91749555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).