N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine

C17H17F2NS — CID 105150794

IUPACN-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(F)c1F)C1CSc2ccccc21
InChIInChI=1S/C17H17F2NS/c1-2-20-17(12-7-5-8-14(18)16(12)19)13-10-21-15-9-4-3-6-11(13)15/h3-9,13,17,20H,2,10H2,1H3
InChIKeyILQKUVBCOUQUNP-UHFFFAOYSA-N
MW305.39 g/mol
LogP4.50
Rot. Bonds4

About N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine

N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine (PubChem CID 105150794) has the molecular formula C17H17F2NS and a molecular weight of 305.39 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
PubChem CID105150794
Molecular FormulaC17H17F2NS
Molecular Weight305.39 g/mol
Exact Mass305.10
IUPAC NameN-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(F)c1F)C1CSc2ccccc21
InChIInChI=1S/C17H17F2NS/c1-2-20-17(12-7-5-8-14(18)16(12)19)13-10-21-15-9-4-3-6-11(13)15/h3-9,13,17,20H,2,10H2,1H3
InChIKeyILQKUVBCOUQUNP-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,3-dihydro-1-benzothiophen-3-yl-(2,3-dimethylphenyl)methyl]ethanamine
CID 105140590
N-[2,3-dihydro-1-benzothiophen-3-yl(phenyl)methyl]ethanamine
CID 105083790
N-[2,3-dihydro-1-benzothiophen-3-yl-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096909
N-[2,3-dihydro-1-benzothiophen-3-yl(furan-3-yl)methyl]ethanamine
CID 105146656
N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 106656525
N-[2,3-dihydro-1-benzothiophen-3-yl-(2-methylphenyl)methyl]propan-1-amine
CID 105094887
N-[2,3-dihydro-1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 105088283
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 105138341
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 105182896
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 105142911
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
CID 105125987
N-[(2,3-difluorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 65330309

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine (CID 105150794) is N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine is CCNC(c1cccc(F)c1F)C1CSc2ccccc21.
What is the InChIKey of N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The InChIKey is ILQKUVBCOUQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NS/c1-2-20-17(12-7-5-8-14(18)16(12)19)13-10-21-15-9-4-3-6-11(13)15/h3-9,13,17,20H,2,10H2,1H3.
What are the key properties of N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine has a molecular weight of 305.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 105150794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).