(E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine

C18H15F6NO3 — CID 18598750

IUPAC(E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine
SMILESFC(F)(F)/C(=N/OCC1OCCCO1)c1cc(C(F)(F)F)cc2ccccc12
InChIInChI=1S/C18H15F6NO3/c19-17(20,21)12-8-11-4-1-2-5-13(11)14(9-12)16(18(22,23)24)25-28-10-15-26-6-3-7-27-15/h1-2,4-5,8-9,15H,3,6-7,10H2/b25-16+
InChIKeyWDFXFXWQUNOXGS-PCLIKHOPSA-N
MW407.31 g/mol
LogP4.90
Rot. Bonds4

About (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine

(E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine (PubChem CID 18598750) has the molecular formula C18H15F6NO3 and a molecular weight of 407.31 g/mol. Its IUPAC name is (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine
PubChem CID18598750
Molecular FormulaC18H15F6NO3
Molecular Weight407.31 g/mol
Exact Mass407.10
IUPAC Name(E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine
SMILESFC(F)(F)/C(=N/OCC1OCCCO1)c1cc(C(F)(F)F)cc2ccccc12
InChIInChI=1S/C18H15F6NO3/c19-17(20,21)12-8-11-4-1-2-5-13(11)14(9-12)16(18(22,23)24)25-28-10-15-26-6-3-7-27-15/h1-2,4-5,8-9,15H,3,6-7,10H2/b25-16+
InChIKeyWDFXFXWQUNOXGS-PCLIKHOPSA-N
XLogP4.90
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine?
The IUPAC name of (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine (CID 18598750) is (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine.
What is the SMILES notation for (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine?
The canonical SMILES for (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine is FC(F)(F)/C(=N/OCC1OCCCO1)c1cc(C(F)(F)F)cc2ccccc12.
What is the InChIKey of (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine?
The InChIKey is WDFXFXWQUNOXGS-PCLIKHOPSA-N. The full InChI is InChI=1S/C18H15F6NO3/c19-17(20,21)12-8-11-4-1-2-5-13(11)14(9-12)16(18(22,23)24)25-28-10-15-26-6-3-7-27-15/h1-2,4-5,8-9,15H,3,6-7,10H2/b25-16+.
What are the key properties of (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine?
(E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine has a molecular weight of 407.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-dioxan-2-ylmethoxy)-2,2,2-trifluoro-1-[3-(trifluoromethyl)naphthalen-1-yl]ethanimine is sourced from PubChem (CID 18598750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).