1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine

C16H12BrClFNS — CID 81131706

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)cc1F)c1csc2c(Br)cccc12
InChIInChI=1S/C16H12BrClFNS/c1-20-15(11-6-5-9(18)7-14(11)19)12-8-21-16-10(12)3-2-4-13(16)17/h2-8,15,20H,1H3
InChIKeyHZCJDHWNFYWODZ-UHFFFAOYSA-N
MW384.70 g/mol
LogP5.77
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine

1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine (PubChem CID 81131706) 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-(4-chloro-2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
PubChem CID81131706
Molecular FormulaC16H12BrClFNS
Molecular Weight384.70 g/mol
Exact Mass382.95
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)cc1F)c1csc2c(Br)cccc12
InChIInChI=1S/C16H12BrClFNS/c1-20-15(11-6-5-9(18)7-14(11)19)12-8-21-16-10(12)3-2-4-13(16)17/h2-8,15,20H,1H3
InChIKeyHZCJDHWNFYWODZ-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-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 81132190
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81264968
1-(7-bromo-1-benzothiophen-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81480330
1-(2-bromo-6-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114886903
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
CID 106684548
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
1-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114906262
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
CID 104851379
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
CID 82773003
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2-methoxyphenyl)methanamine
CID 81133000
1-(2-bromo-4-chlorophenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 107987368

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine (CID 81131706) is 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine is CNC(c1ccc(Cl)cc1F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine?
The InChIKey is HZCJDHWNFYWODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNS/c1-20-15(11-6-5-9(18)7-14(11)19)12-8-21-16-10(12)3-2-4-13(16)17/h2-8,15,20H,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-1-(4-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-(4-chloro-2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 81131706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).