1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

C14H18F6O4 — CID 13418460

IUPAC1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCOC1CC(OCC(C)C)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O1
InChIInChI=1S/C14H18F6O4/c1-4-22-9-5-8(23-6-7(2)3)10(11(21)13(15,16)17)12(24-9)14(18,19)20/h7-9H,4-6H2,1-3H3
InChIKeyKIVFCYMVGFTMSJ-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 13418460) has the molecular formula C14H18F6O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID13418460
Molecular FormulaC14H18F6O4
Molecular Weight364.28 g/mol
Exact Mass364.11
IUPAC Name1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCOC1CC(OCC(C)C)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O1
InChIInChI=1S/C14H18F6O4/c1-4-22-9-5-8(23-6-7(2)3)10(11(21)13(15,16)17)12(24-9)14(18,19)20/h7-9H,4-6H2,1-3H3
InChIKeyKIVFCYMVGFTMSJ-UHFFFAOYSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclohexyloxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865296
ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 2-cyclohexyloxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865298
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865300
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
1-[2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 13418461
1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 102437138

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (CID 13418460) is 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is CCOC1CC(OCC(C)C)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O1.
What is the InChIKey of 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is KIVFCYMVGFTMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O4/c1-4-22-9-5-8(23-6-7(2)3)10(11(21)13(15,16)17)12(24-9)14(18,19)20/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 364.28 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 13418460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).