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

C17H23F2NO2 — CID 117496246

IUPAC[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
SMILESCC(F)(F)c1cc2c(cc1C1(CN)CCCC1)OCCCO2
InChIInChI=1S/C17H23F2NO2/c1-16(18,19)12-9-14-15(22-8-4-7-21-14)10-13(12)17(11-20)5-2-3-6-17/h9-10H,2-8,11,20H2,1H3
InChIKeyFKOMZZRDWPWWMV-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.73
Rot. Bonds3

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

[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine (PubChem CID 117496246) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
PubChem CID117496246
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Name[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
SMILESCC(F)(F)c1cc2c(cc1C1(CN)CCCC1)OCCCO2
InChIInChI=1S/C17H23F2NO2/c1-16(18,19)12-9-14-15(22-8-4-7-21-14)10-13(12)17(11-20)5-2-3-6-17/h9-10H,2-8,11,20H2,1H3
InChIKeyFKOMZZRDWPWWMV-UHFFFAOYSA-N
XLogP3.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclohexyl]methanamine
CID 117492418
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342304

Frequently Asked Questions

What is the IUPAC name of [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine?
The IUPAC name of [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine (CID 117496246) is [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine.
What is the SMILES notation for [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine?
The canonical SMILES for [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine is CC(F)(F)c1cc2c(cc1C1(CN)CCCC1)OCCCO2.
What is the InChIKey of [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine?
The InChIKey is FKOMZZRDWPWWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-16(18,19)12-9-14-15(22-8-4-7-21-14)10-13(12)17(11-20)5-2-3-6-17/h9-10H,2-8,11,20H2,1H3.
What are the key properties of [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine?
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine has a molecular weight of 311.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine is sourced from PubChem (CID 117496246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).