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

C16H22FNO2 — CID 117448115

IUPAC[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
SMILESCC(F)c1cc2c(cc1C1(CN)CCC1)OCCCO2
InChIInChI=1S/C16H22FNO2/c1-11(17)12-8-14-15(20-7-3-6-19-14)9-13(12)16(10-18)4-2-5-16/h8-9,11H,2-7,10,18H2,1H3
InChIKeyUJQRBNBKRAFANY-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.26
Rot. Bonds3

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

[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine (PubChem CID 117448115) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
PubChem CID117448115
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
SMILESCC(F)c1cc2c(cc1C1(CN)CCC1)OCCCO2
InChIInChI=1S/C16H22FNO2/c1-11(17)12-8-14-15(20-7-3-6-19-14)9-13(12)16(10-18)4-2-5-16/h8-9,11H,2-7,10,18H2,1H3
InChIKeyUJQRBNBKRAFANY-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342304
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
[1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclohexyl]methanamine
CID 117492418
[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutyl]methanamine
CID 117412717
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
[1-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutyl]methanamine
CID 117476581
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497

Frequently Asked Questions

What is the IUPAC name of [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine?
The IUPAC name of [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine (CID 117448115) is [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine?
The canonical SMILES for [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine is CC(F)c1cc2c(cc1C1(CN)CCC1)OCCCO2.
What is the InChIKey of [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine?
The InChIKey is UJQRBNBKRAFANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(17)12-8-14-15(20-7-3-6-19-14)9-13(12)16(10-18)4-2-5-16/h8-9,11H,2-7,10,18H2,1H3.
What are the key properties of [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine?
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine has a molecular weight of 279.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine is sourced from PubChem (CID 117448115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).