2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol

C13H17FO3 — CID 117353309

IUPAC2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cc(F)c2c(c1)OCCCO2
InChIInChI=1S/C13H17FO3/c1-13(2,8-15)9-6-10(14)12-11(7-9)16-4-3-5-17-12/h6-7,15H,3-5,8H2,1-2H3
InChIKeyYOMRBIAXYAAXSN-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.26
Rot. Bonds2

About 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol

2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol (PubChem CID 117353309) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
PubChem CID117353309
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cc(F)c2c(c1)OCCCO2
InChIInChI=1S/C13H17FO3/c1-13(2,8-15)9-6-10(14)12-11(7-9)16-4-3-5-17-12/h6-7,15H,3-5,8H2,1-2H3
InChIKeyYOMRBIAXYAAXSN-UHFFFAOYSA-N
XLogP2.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
7-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117357486
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
2-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117490435
2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-1-ol
CID 117349268
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117321670
(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 117284628
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117485122

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol (CID 117353309) is 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol is CC(C)(CO)c1cc(F)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol?
The InChIKey is YOMRBIAXYAAXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-13(2,8-15)9-6-10(14)12-11(7-9)16-4-3-5-17-12/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol?
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol has a molecular weight of 240.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117353309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).