1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine

C16H12BrClFNS — CID 81264968

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1cccc(Cl)c1F)c1csc2c(Br)cccc12
InChIInChI=1S/C16H12BrClFNS/c1-20-15(10-5-3-7-13(18)14(10)19)11-8-21-16-9(11)4-2-6-12(16)17/h2-8,15,20H,1H3
InChIKeyCKWQAXUGESNOPB-UHFFFAOYSA-N
MW384.70 g/mol
LogP5.77
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine

1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine (PubChem CID 81264968) has the molecular formula C16H12BrClFNS and a molecular weight of 384.70 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
PubChem CID81264968
Molecular FormulaC16H12BrClFNS
Molecular Weight384.70 g/mol
Exact Mass382.95
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1cccc(Cl)c1F)c1csc2c(Br)cccc12
InChIInChI=1S/C16H12BrClFNS/c1-20-15(10-5-3-7-13(18)14(10)19)11-8-21-16-9(11)4-2-6-12(16)17/h2-8,15,20H,1H3
InChIKeyCKWQAXUGESNOPB-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81480330
1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 81132190
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
CID 106684548
7-bromo-3-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-benzothiophene
CID 81477216
(7-bromo-1-benzothiophen-3-yl)-(2-chlorophenyl)methanamine
CID 81142277
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-2-methylphenyl)methanol
CID 107098916
1-(5-bromo-2-methylthiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81265603
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
CID 104851379
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
1-(3-bromofuran-2-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 64714519

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine (CID 81264968) is 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine is CNC(c1cccc(Cl)c1F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
The InChIKey is CKWQAXUGESNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNS/c1-20-15(10-5-3-7-13(18)14(10)19)11-8-21-16-9(11)4-2-6-12(16)17/h2-8,15,20H,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine has a molecular weight of 384.70 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 81264968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).