2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol

C13H19F2NOS — CID 104860583

IUPAC2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol
SMILESCC(NCC(F)(F)CO)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H19F2NOS/c1-9(16-7-13(14,15)8-17)12-6-10-4-2-3-5-11(10)18-12/h6,9,16-17H,2-5,7-8H2,1H3
InChIKeyWRWKZJBJMQZHIN-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.91
Rot. Bonds5

About 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol

2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol (PubChem CID 104860583) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol
PubChem CID104860583
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol
SMILESCC(NCC(F)(F)CO)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H19F2NOS/c1-9(16-7-13(14,15)8-17)12-6-10-4-2-3-5-11(10)18-12/h6,9,16-17H,2-5,7-8H2,1H3
InChIKeyWRWKZJBJMQZHIN-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol with MolForge

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Related Compounds

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethanol
CID 81302192
1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol
CID 103778647
3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81344023
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]propan-1-amine
CID 115780103
2-[[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 81339392
3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781932
(2R)-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]butan-1-ol
CID 103922417
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]butan-1-amine
CID 115704845
N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81344827
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-[(2-methylcyclopropyl)methyl]ethanamine
CID 115712995
(2R)-2-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethylamino]butan-1-ol
CID 103922540
N-(2-pyridin-4-ylethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81343232

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol (CID 104860583) is 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol is CC(NCC(F)(F)CO)c1cc2c(s1)CCCC2.
What is the InChIKey of 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
The InChIKey is WRWKZJBJMQZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(16-7-13(14,15)8-17)12-6-10-4-2-3-5-11(10)18-12/h6,9,16-17H,2-5,7-8H2,1H3.
What are the key properties of 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol has a molecular weight of 275.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol is sourced from PubChem (CID 104860583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).