3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol

C12H14F2N2OS — CID 113463348

IUPAC3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
SMILESCC(NCC(F)(F)CO)c1nc2ccccc2s1
InChIInChI=1S/C12H14F2N2OS/c1-8(15-6-12(13,14)7-17)11-16-9-4-2-3-5-10(9)18-11/h2-5,8,15,17H,6-7H2,1H3
InChIKeyBRQHNMXSBZDAOO-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.57
Rot. Bonds5

About 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol

3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol (PubChem CID 113463348) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
PubChem CID113463348
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
SMILESCC(NCC(F)(F)CO)c1nc2ccccc2s1
InChIInChI=1S/C12H14F2N2OS/c1-8(15-6-12(13,14)7-17)11-16-9-4-2-3-5-10(9)18-11/h2-5,8,15,17H,6-7H2,1H3
InChIKeyBRQHNMXSBZDAOO-UHFFFAOYSA-N
XLogP2.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol
CID 103787462
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
1-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-2-ol
CID 113261488
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
2-[1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750790
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
1-(1,3-benzothiazol-2-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270126
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol (CID 113463348) is 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol is CC(NCC(F)(F)CO)c1nc2ccccc2s1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol?
The InChIKey is BRQHNMXSBZDAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-8(15-6-12(13,14)7-17)11-16-9-4-2-3-5-10(9)18-11/h2-5,8,15,17H,6-7H2,1H3.
What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol?
3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol has a molecular weight of 272.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 113463348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).