1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine

C10H9ClFNS — CID 59277597

IUPAC1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cl
InChIInChI=1S/C10H9ClFNS/c1-13-5-8-10(11)9-6(12)3-2-4-7(9)14-8/h2-4,13H,5H2,1H3
InChIKeyQDDNHSSXFRHIMK-UHFFFAOYSA-N
MW229.71 g/mol
LogP3.41
Rot. Bonds2

About 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine

1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine (PubChem CID 59277597) has the molecular formula C10H9ClFNS and a molecular weight of 229.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
PubChem CID59277597
Molecular FormulaC10H9ClFNS
Molecular Weight229.71 g/mol
Exact Mass229.01
IUPAC Name1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cl
InChIInChI=1S/C10H9ClFNS/c1-13-5-8-10(11)9-6(12)3-2-4-7(9)14-8/h2-4,13H,5H2,1H3
InChIKeyQDDNHSSXFRHIMK-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine (CID 59277597) is 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine is CNCc1sc2cccc(F)c2c1Cl.
What is the InChIKey of 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The InChIKey is QDDNHSSXFRHIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNS/c1-13-5-8-10(11)9-6(12)3-2-4-7(9)14-8/h2-4,13H,5H2,1H3.
What are the key properties of 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine has a molecular weight of 229.71 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 59277597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).