1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine

C16H17F2NS — CID 105145687

IUPAC1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCNC(c1ccc(F)c(F)c1)C1CCCc2sccc21
InChIInChI=1S/C16H17F2NS/c1-19-16(10-5-6-13(17)14(18)9-10)12-3-2-4-15-11(12)7-8-20-15/h5-9,12,16,19H,2-4H2,1H3
InChIKeyDXLCNHHHODQOES-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.41
Rot. Bonds3

About 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine

1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (PubChem CID 105145687) has the molecular formula C16H17F2NS and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
PubChem CID105145687
Molecular FormulaC16H17F2NS
Molecular Weight293.38 g/mol
Exact Mass293.10
IUPAC Name1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCNC(c1ccc(F)c(F)c1)C1CCCc2sccc21
InChIInChI=1S/C16H17F2NS/c1-19-16(10-5-6-13(17)14(18)9-10)12-3-2-4-15-11(12)7-8-20-15/h5-9,12,16,19H,2-4H2,1H3
InChIKeyDXLCNHHHODQOES-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (CID 105145687) is 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is CNC(c1ccc(F)c(F)c1)C1CCCc2sccc21.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The InChIKey is DXLCNHHHODQOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NS/c1-19-16(10-5-6-13(17)14(18)9-10)12-3-2-4-15-11(12)7-8-20-15/h5-9,12,16,19H,2-4H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine has a molecular weight of 293.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is sourced from PubChem (CID 105145687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).