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

C14H17FO3 — CID 117383690

IUPAC3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
SMILESCC(F)c1cc2c(cc1CCC=O)OCCCO2
InChIInChI=1S/C14H17FO3/c1-10(15)12-9-14-13(17-6-3-7-18-14)8-11(12)4-2-5-16/h5,8-10H,2-4,6-7H2,1H3
InChIKeyWZZZNMBDICNUDN-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.01
Rot. Bonds4

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

3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal (PubChem CID 117383690) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal.

Molecular Properties

Compound Name3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
PubChem CID117383690
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
SMILESCC(F)c1cc2c(cc1CCC=O)OCCCO2
InChIInChI=1S/C14H17FO3/c1-10(15)12-9-14-13(17-6-3-7-18-14)8-11(12)4-2-5-16/h5,8-10H,2-4,6-7H2,1H3
InChIKeyWZZZNMBDICNUDN-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
CID 117391048
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
CID 117354818
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
CID 117317870
3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal
CID 117498435
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal?
The IUPAC name of 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal (CID 117383690) is 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal.
What is the SMILES notation for 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal?
The canonical SMILES for 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal is CC(F)c1cc2c(cc1CCC=O)OCCCO2.
What is the InChIKey of 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal?
The InChIKey is WZZZNMBDICNUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-10(15)12-9-14-13(17-6-3-7-18-14)8-11(12)4-2-5-16/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal?
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal has a molecular weight of 252.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal is sourced from PubChem (CID 117383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).