3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol

C12H15F2NO3 — CID 103731620

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCCO2)C(F)F
InChIInChI=1S/C12H15F2NO3/c13-12(14)9(16)7-15-6-8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5,9,12,15-16H,3-4,6-7H2
InChIKeyBTSHZSKZMZKCHQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.17
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol (PubChem CID 103731620) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
PubChem CID103731620
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCCO2)C(F)F
InChIInChI=1S/C12H15F2NO3/c13-12(14)9(16)7-15-6-8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5,9,12,15-16H,3-4,6-7H2
InChIKeyBTSHZSKZMZKCHQ-UHFFFAOYSA-N
XLogP1.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-methylphenyl)ethanol
CID 111118631
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol (CID 103731620) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol is OC(CNCc1ccc2c(c1)OCCO2)C(F)F.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol?
The InChIKey is BTSHZSKZMZKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-12(14)9(16)7-15-6-8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5,9,12,15-16H,3-4,6-7H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol has a molecular weight of 259.25 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103731620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).