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

C15H22FNO2 — CID 117421949

IUPAC4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
SMILESCC(F)c1cc2c(cc1CCCCN)OCCCO2
InChIInChI=1S/C15H22FNO2/c1-11(16)13-10-15-14(18-7-4-8-19-15)9-12(13)5-2-3-6-17/h9-11H,2-8,17H2,1H3
InChIKeyGQLHGMCRIJXJIN-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.16
Rot. Bonds5

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

4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine (PubChem CID 117421949) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
PubChem CID117421949
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
SMILESCC(F)c1cc2c(cc1CCCCN)OCCCO2
InChIInChI=1S/C15H22FNO2/c1-11(16)13-10-15-14(18-7-4-8-19-15)9-12(13)5-2-3-6-17/h9-11H,2-8,17H2,1H3
InChIKeyGQLHGMCRIJXJIN-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
CID 117391048
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine
CID 117355470

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine?
The IUPAC name of 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine (CID 117421949) is 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine.
What is the SMILES notation for 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine?
The canonical SMILES for 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine is CC(F)c1cc2c(cc1CCCCN)OCCCO2.
What is the InChIKey of 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine?
The InChIKey is GQLHGMCRIJXJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-11(16)13-10-15-14(18-7-4-8-19-15)9-12(13)5-2-3-6-17/h9-11H,2-8,17H2,1H3.
What are the key properties of 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine?
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine has a molecular weight of 267.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine is sourced from PubChem (CID 117421949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).