2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol

C15H20F2O3 — CID 117461744

IUPAC2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
SMILESCC(F)(F)c1cc2c(cc1C(C)(C)CO)OCCCO2
InChIInChI=1S/C15H20F2O3/c1-14(2,9-18)10-7-12-13(20-6-4-5-19-12)8-11(10)15(3,16)17/h7-8,18H,4-6,9H2,1-3H3
InChIKeyAMBOVSHKIJFMSC-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.23
Rot. Bonds3

About 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol

2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol (PubChem CID 117461744) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
PubChem CID117461744
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
SMILESCC(F)(F)c1cc2c(cc1C(C)(C)CO)OCCCO2
InChIInChI=1S/C15H20F2O3/c1-14(2,9-18)10-7-12-13(20-6-4-5-19-12)8-11(10)15(3,16)17/h7-8,18H,4-6,9H2,1-3H3
InChIKeyAMBOVSHKIJFMSC-UHFFFAOYSA-N
XLogP3.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol with MolForge

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Related Compounds

2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 84691739
2-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117490435
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117353309
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol (CID 117461744) is 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol is CC(F)(F)c1cc2c(cc1C(C)(C)CO)OCCCO2.
What is the InChIKey of 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol?
The InChIKey is AMBOVSHKIJFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-14(2,9-18)10-7-12-13(20-6-4-5-19-12)8-11(10)15(3,16)17/h7-8,18H,4-6,9H2,1-3H3.
What are the key properties of 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol?
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol has a molecular weight of 286.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 117461744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).