3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal

C12H13FO3 — CID 117321525

IUPAC3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal
SMILESO=CCCc1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H13FO3/c13-10-4-5-11-12(9(10)3-1-6-14)16-8-2-7-15-11/h4-6H,1-3,7-8H2
InChIKeyJWDQAKVGSWYNKH-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.12
Rot. Bonds3

About 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal

3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal (PubChem CID 117321525) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal.

Molecular Properties

Compound Name3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal
PubChem CID117321525
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal
SMILESO=CCCc1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H13FO3/c13-10-4-5-11-12(9(10)3-1-6-14)16-8-2-7-15-11/h4-6H,1-3,7-8H2
InChIKeyJWDQAKVGSWYNKH-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.12
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

3-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)propanal
CID 117297394
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
N-[(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]hydroxylamine
CID 117303638
3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
CID 117317870
O-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117288202
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84666714
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopentyl]methanamine
CID 117417446

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal?
The IUPAC name of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal (CID 117321525) is 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal.
What is the SMILES notation for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal?
The canonical SMILES for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal is O=CCCc1c(F)ccc2c1OCCCO2.
What is the InChIKey of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal?
The InChIKey is JWDQAKVGSWYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c13-10-4-5-11-12(9(10)3-1-6-14)16-8-2-7-15-11/h4-6H,1-3,7-8H2.
What are the key properties of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal?
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal has a molecular weight of 224.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal is sourced from PubChem (CID 117321525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).