3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol

C13H17F2NO3 — CID 106172825

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17F2NO3/c14-13(15,9-17)8-16-7-10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6,16-17H,1,4-5,7-9H2
InChIKeyMLOOTAFVRSMYJE-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.57
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol (PubChem CID 106172825) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol
PubChem CID106172825
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17F2NO3/c14-13(15,9-17)8-16-7-10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6,16-17H,1,4-5,7-9H2
InChIKeyMLOOTAFVRSMYJE-UHFFFAOYSA-N
XLogP1.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 60871062
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79563477
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol (CID 106172825) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol is OCC(F)(F)CNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol?
The InChIKey is MLOOTAFVRSMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c14-13(15,9-17)8-16-7-10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6,16-17H,1,4-5,7-9H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol has a molecular weight of 273.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106172825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).