(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine

C16H12BrF2NS — CID 82797767

IUPAC(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
SMILESCc1ccc(F)c(C(N)c2csc3c(Br)cccc23)c1F
InChIInChI=1S/C16H12BrF2NS/c1-8-5-6-12(18)13(14(8)19)15(20)10-7-21-16-9(10)3-2-4-11(16)17/h2-7,15H,20H2,1H3
InChIKeyZODBCVACPKMSHG-UHFFFAOYSA-N
MW368.25 g/mol
LogP5.30
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine

(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine (PubChem CID 82797767) has the molecular formula C16H12BrF2NS and a molecular weight of 368.25 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
PubChem CID82797767
Molecular FormulaC16H12BrF2NS
Molecular Weight368.25 g/mol
Exact Mass366.98
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
SMILESCc1ccc(F)c(C(N)c2csc3c(Br)cccc23)c1F
InChIInChI=1S/C16H12BrF2NS/c1-8-5-6-12(18)13(14(8)19)15(20)10-7-21-16-9(10)3-2-4-11(16)17/h2-7,15H,20H2,1H3
InChIKeyZODBCVACPKMSHG-UHFFFAOYSA-N
XLogP5.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.25
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574
7-bromo-3-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-benzothiophene
CID 81477216
(7-bromo-1-benzothiophen-3-yl)-(2-bromo-4-fluorophenyl)methanamine
CID 81142948
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
CID 82773003
1-(7-bromo-1-benzothiophen-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81480330
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172
(7-bromo-1-benzothiophen-3-yl)-(4-bromophenyl)methanamine
CID 81141985
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
(7-bromo-1-benzothiophen-3-yl)-(2-fluoro-5-methylphenyl)methanol
CID 81153432
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2-methoxyphenyl)methanamine
CID 81133000
(7-bromo-1-benzothiophen-3-yl)-(2-chlorophenyl)methanamine
CID 81142277

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine (CID 82797767) is (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine is Cc1ccc(F)c(C(N)c2csc3c(Br)cccc23)c1F.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine?
The InChIKey is ZODBCVACPKMSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NS/c1-8-5-6-12(18)13(14(8)19)15(20)10-7-21-16-9(10)3-2-4-11(16)17/h2-7,15H,20H2,1H3.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine?
(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine has a molecular weight of 368.25 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine is sourced from PubChem (CID 82797767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).