1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine

C12H12F5NO2 — CID 43248518

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESNC(c1ccc2c(c1)OCCCO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F5NO2/c13-11(14,12(15,16)17)10(18)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6,10H,1,4-5,18H2
InChIKeyLKXPVPQZBXNASQ-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.05
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 43248518) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID43248518
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESNC(c1ccc2c(c1)OCCCO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F5NO2/c13-11(14,12(15,16)17)10(18)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6,10H,1,4-5,18H2
InChIKeyLKXPVPQZBXNASQ-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine with MolForge

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312431
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085332
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethyl]hydrazine
CID 105215563
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 79053086
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171207047
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 43248518) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine is NC(c1ccc2c(c1)OCCCO2)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is LKXPVPQZBXNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c13-11(14,12(15,16)17)10(18)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6,10H,1,4-5,18H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 297.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 43248518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).