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

C11H12F3NO2 — CID 43197420

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
SMILESNC(c1ccc2c(c1)OCCCO2)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)10(15)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6,10H,1,4-5,15H2
InChIKeyYRHNXMTYWDXRDL-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.41
Rot. Bonds1

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine (PubChem CID 43197420) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
PubChem CID43197420
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
SMILESNC(c1ccc2c(c1)OCCCO2)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)10(15)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6,10H,1,4-5,15H2
InChIKeyYRHNXMTYWDXRDL-UHFFFAOYSA-N
XLogP2.41
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248518
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
(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-trifluoroethyl]hydrazine
CID 105215563
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine
CID 43198478
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240485
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085332
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine (CID 43197420) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine is NC(c1ccc2c(c1)OCCCO2)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine?
The InChIKey is YRHNXMTYWDXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)10(15)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6,10H,1,4-5,15H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine has a molecular weight of 247.22 g/mol, XLogP of 2.41, 1 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)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43197420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).