2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine

C14H20FNO2 — CID 117386152

IUPAC2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
SMILESCC(C)(F)c1cc2c(cc1CCN)OCCCO2
InChIInChI=1S/C14H20FNO2/c1-14(2,15)11-9-13-12(8-10(11)4-5-16)17-6-3-7-18-13/h8-9H,3-7,16H2,1-2H3
InChIKeyDUXNVJARIRWVQI-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.55
Rot. Bonds3

About 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine

2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine (PubChem CID 117386152) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine.

Molecular Properties

Compound Name2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
PubChem CID117386152
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
SMILESCC(C)(F)c1cc2c(cc1CCN)OCCCO2
InChIInChI=1S/C14H20FNO2/c1-14(2,15)11-9-13-12(8-10(11)4-5-16)17-6-3-7-18-13/h8-9H,3-7,16H2,1-2H3
InChIKeyDUXNVJARIRWVQI-UHFFFAOYSA-N
XLogP2.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
CID 84701271
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
O-[2-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117391049
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
[1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclohexyl]methanamine
CID 117492418
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
CID 117463429
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine?
The IUPAC name of 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine (CID 117386152) is 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine.
What is the SMILES notation for 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine?
The canonical SMILES for 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine is CC(C)(F)c1cc2c(cc1CCN)OCCCO2.
What is the InChIKey of 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine?
The InChIKey is DUXNVJARIRWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-14(2,15)11-9-13-12(8-10(11)4-5-16)17-6-3-7-18-13/h8-9H,3-7,16H2,1-2H3.
What are the key properties of 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine?
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine has a molecular weight of 253.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine is sourced from PubChem (CID 117386152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).