3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine

C12H15ClFNO2 — CID 117403455

IUPAC3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
SMILESNCCCc1c(F)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H15ClFNO2/c13-9-7-10-12(17-6-2-5-16-10)8(11(9)14)3-1-4-15/h7H,1-6,15H2
InChIKeyLQOOHQZVSKFYSF-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.53
Rot. Bonds3

About 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine

3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine (PubChem CID 117403455) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine.

Molecular Properties

Compound Name3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
PubChem CID117403455
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
SMILESNCCCc1c(F)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H15ClFNO2/c13-9-7-10-12(17-6-2-5-16-10)8(11(9)14)3-1-4-15/h7H,1-6,15H2
InChIKeyLQOOHQZVSKFYSF-UHFFFAOYSA-N
XLogP2.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
1-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117400326
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine?
The IUPAC name of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine (CID 117403455) is 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine.
What is the SMILES notation for 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine?
The canonical SMILES for 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine is NCCCc1c(F)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine?
The InChIKey is LQOOHQZVSKFYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c13-9-7-10-12(17-6-2-5-16-10)8(11(9)14)3-1-4-15/h7H,1-6,15H2.
What are the key properties of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine?
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine has a molecular weight of 259.71 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine is sourced from PubChem (CID 117403455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).