1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine

C16H13ClFNS — CID 107998605

IUPAC1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)c(F)c1)c1csc2ccccc12
InChIInChI=1S/C16H13ClFNS/c1-19-16(10-6-7-13(17)14(18)8-10)12-9-20-15-5-3-2-4-11(12)15/h2-9,16,19H,1H3
InChIKeyKSFHHOIDCJFUIJ-UHFFFAOYSA-N
MW305.81 g/mol
LogP5.00
Rot. Bonds3

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

1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine (PubChem CID 107998605) has the molecular formula C16H13ClFNS and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
PubChem CID107998605
Molecular FormulaC16H13ClFNS
Molecular Weight305.81 g/mol
Exact Mass305.04
IUPAC Name1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)c(F)c1)c1csc2ccccc12
InChIInChI=1S/C16H13ClFNS/c1-19-16(10-6-7-13(17)14(18)8-10)12-9-20-15-5-3-2-4-11(12)15/h2-9,16,19H,1H3
InChIKeyKSFHHOIDCJFUIJ-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
CID 115483920
3-[1-benzothiophen-3-yl(methylamino)methyl]aniline
CID 116951922
[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]hydrazine
CID 105398126
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
1-(4-chloro-3-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 107991696
1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105046623
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 107993161
[1-benzothiophen-3-yl-(3-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 105303991
1-(4-chloro-3-fluorophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-methylmethanamine
CID 107998804
1-(1-benzothiophen-3-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049999
1-(4-chloro-3-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 107993091
N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine
CID 166343544

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine (CID 107998605) is 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine is CNC(c1ccc(Cl)c(F)c1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine?
The InChIKey is KSFHHOIDCJFUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNS/c1-19-16(10-6-7-13(17)14(18)8-10)12-9-20-15-5-3-2-4-11(12)15/h2-9,16,19H,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine?
1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine has a molecular weight of 305.81 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 107998605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).