1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol

C14H17F3O4 — CID 66275275

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
SMILESCC(OCC(O)c1ccc2c(c1)OCCCO2)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-9(14(15,16)17)21-8-11(18)10-3-4-12-13(7-10)20-6-2-5-19-12/h3-4,7,9,11,18H,2,5-6,8H2,1H3
InChIKeyHETJOEGNSZDRFF-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.85
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol (PubChem CID 66275275) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
PubChem CID66275275
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
SMILESCC(OCC(O)c1ccc2c(c1)OCCCO2)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-9(14(15,16)17)21-8-11(18)10-3-4-12-13(7-10)20-6-2-5-19-12/h3-4,7,9,11,18H,2,5-6,8H2,1H3
InChIKeyHETJOEGNSZDRFF-UHFFFAOYSA-N
XLogP2.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
CID 82962827
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
CID 103284739
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66274557
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-3-yloxy)ethanol
CID 63558085
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethoxy]acetic acid
CID 61328984

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol (CID 66275275) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol is CC(OCC(O)c1ccc2c(c1)OCCCO2)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
The InChIKey is HETJOEGNSZDRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-9(14(15,16)17)21-8-11(18)10-3-4-12-13(7-10)20-6-2-5-19-12/h3-4,7,9,11,18H,2,5-6,8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol has a molecular weight of 306.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol is sourced from PubChem (CID 66275275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).