3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol

C11H13F2NO3 — CID 113462710

IUPAC3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1cccc2c1OCO2
InChIInChI=1S/C11H13F2NO3/c12-11(13,6-15)5-14-4-8-2-1-3-9-10(8)17-7-16-9/h1-3,14-15H,4-7H2
InChIKeyPHPNSMGKYUSERX-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.13
Rot. Bonds5

About 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol

3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol (PubChem CID 113462710) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
PubChem CID113462710
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1cccc2c1OCO2
InChIInChI=1S/C11H13F2NO3/c12-11(13,6-15)5-14-4-8-2-1-3-9-10(8)17-7-16-9/h1-3,14-15H,4-7H2
InChIKeyPHPNSMGKYUSERX-UHFFFAOYSA-N
XLogP1.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
CID 106173037
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
3-[(2-ethylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106173018
2,2-difluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 104857703
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol (CID 113462710) is 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol is OCC(F)(F)CNCc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol?
The InChIKey is PHPNSMGKYUSERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c12-11(13,6-15)5-14-4-8-2-1-3-9-10(8)17-7-16-9/h1-3,14-15H,4-7H2.
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol?
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol has a molecular weight of 245.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 113462710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).