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

C14H17F3O4 — CID 82962827

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
SMILESOC(COCCC(F)(F)F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17F3O4/c15-14(16,17)4-7-19-9-11(18)10-2-3-12-13(8-10)21-6-1-5-20-12/h2-3,8,11,18H,1,4-7,9H2
InChIKeyIGEDSMATQYPARV-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.85
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol (PubChem CID 82962827) 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-(3,3,3-trifluoropropoxy)ethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
PubChem CID82962827
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
SMILESOC(COCCC(F)(F)F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17F3O4/c15-14(16,17)4-7-19-9-11(18)10-2-3-12-13(8-10)21-6-1-5-20-12/h2-3,8,11,18H,1,4-7,9H2
InChIKeyIGEDSMATQYPARV-UHFFFAOYSA-N
XLogP2.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethoxy]ethanol
CID 3076624
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66275275
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960807
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
CID 103284739
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethoxy]acetic acid
CID 61328984
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-3-yloxy)ethanol
CID 63558085
2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 106200571
[3-(2,2-difluoroethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]hydrazine
CID 103151989

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol (CID 82962827) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol is OC(COCCC(F)(F)F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol?
The InChIKey is IGEDSMATQYPARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c15-14(16,17)4-7-19-9-11(18)10-2-3-12-13(8-10)21-6-1-5-20-12/h2-3,8,11,18H,1,4-7,9H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol has a molecular weight of 306.28 g/mol, XLogP of 2.85, 5 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-(3,3,3-trifluoropropoxy)ethanol is sourced from PubChem (CID 82962827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).