(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine

C11H12F3NO2 — CID 165343472

IUPAC(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cccc2c1OCCCO2)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)10(15)7-3-1-4-8-9(7)17-6-2-5-16-8/h1,3-4,10H,2,5-6,15H2/t10-/m0/s1
InChIKeyHPBGVXXJIWBMAB-JTQLQIEISA-N
MW247.22 g/mol
LogP2.41
Rot. Bonds1

About (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine (PubChem CID 165343472) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine
PubChem CID165343472
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cccc2c1OCCCO2)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)10(15)7-3-1-4-8-9(7)17-6-2-5-16-8/h1,3-4,10H,2,5-6,15H2/t10-/m0/s1
InChIKeyHPBGVXXJIWBMAB-JTQLQIEISA-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

Analyze (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine (CID 165343472) is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine is N[C@@H](c1cccc2c1OCCCO2)C(F)(F)F.
What is the InChIKey of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine?
The InChIKey is HPBGVXXJIWBMAB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)10(15)7-3-1-4-8-9(7)17-6-2-5-16-8/h1,3-4,10H,2,5-6,15H2/t10-/m0/s1.
What are the key properties of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine?
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-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 (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 165343472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).