1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine

C16H12ClF2NS — CID 105397335

IUPAC1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2ccc(F)cc2s1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H12ClF2NS/c1-20-16(12-7-10(18)4-5-13(12)17)15-6-9-2-3-11(19)8-14(9)21-15/h2-8,16,20H,1H3
InChIKeyQPOKICIGZFLGLX-UHFFFAOYSA-N
MW323.80 g/mol
LogP5.14
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine

1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine (PubChem CID 105397335) has the molecular formula C16H12ClF2NS and a molecular weight of 323.80 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
PubChem CID105397335
Molecular FormulaC16H12ClF2NS
Molecular Weight323.80 g/mol
Exact Mass323.03
IUPAC Name1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2ccc(F)cc2s1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H12ClF2NS/c1-20-16(12-7-10(18)4-5-13(12)17)15-6-9-2-3-11(19)8-14(9)21-15/h2-8,16,20H,1H3
InChIKeyQPOKICIGZFLGLX-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.80
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 115801543
1-(1-benzothiophen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
CID 105396900
1-(6-fluoro-1-benzothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115852529
1-(6-fluoro-1-benzothiophen-2-yl)-1-(3-fluoro-4-pyridinyl)-N-methylmethanamine
CID 105038390
1-(5-bromo-4-methylthiophen-2-yl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 81105147
[(6-fluoro-1-benzothiophen-2-yl)-(4-methylphenyl)methyl]hydrazine
CID 105285355
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 102828239
1-(3-chlorothiophen-2-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 107361879
2-[chloro-(3,4-dichlorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104327
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391
1-(5-fluoro-1-benzothiophen-2-yl)-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105143264
1-(5-fluoro-1-benzothiophen-2-yl)-1-(2-methoxyphenyl)-N-methylmethanamine
CID 105093655

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine (CID 105397335) is 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine is CNC(c1cc2ccc(F)cc2s1)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The InChIKey is QPOKICIGZFLGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NS/c1-20-16(12-7-10(18)4-5-13(12)17)15-6-9-2-3-11(19)8-14(9)21-15/h2-8,16,20H,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine has a molecular weight of 323.80 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 105397335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).