3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol

C11H12BrF2NO3 — CID 103731625

IUPAC3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESOC(CNCc1cc(Br)c2c(c1)OCO2)C(F)F
InChIInChI=1S/C11H12BrF2NO3/c12-7-1-6(2-9-10(7)18-5-17-9)3-15-4-8(16)11(13)14/h1-2,8,11,15-16H,3-5H2
InChIKeyIWQYZLHCNDRRAI-UHFFFAOYSA-N
MW324.12 g/mol
LogP1.89
Rot. Bonds5

About 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol

3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 103731625) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID103731625
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC Name3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESOC(CNCc1cc(Br)c2c(c1)OCO2)C(F)F
InChIInChI=1S/C11H12BrF2NO3/c12-7-1-6(2-9-10(7)18-5-17-9)3-15-4-8(16)11(13)14/h1-2,8,11,15-16H,3-5H2
InChIKeyIWQYZLHCNDRRAI-UHFFFAOYSA-N
XLogP1.89
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 52505689
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86978924
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol (CID 103731625) is 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol is OC(CNCc1cc(Br)c2c(c1)OCO2)C(F)F.
What is the InChIKey of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is IWQYZLHCNDRRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c12-7-1-6(2-9-10(7)18-5-17-9)3-15-4-8(16)11(13)14/h1-2,8,11,15-16H,3-5H2.
What are the key properties of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol?
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol has a molecular weight of 324.12 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103731625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).