(7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine

C15H9BrF3NS — CID 81132062

IUPAC(7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine
SMILESNC(c1c(F)cc(F)cc1F)c1csc2c(Br)cccc12
InChIInChI=1S/C15H9BrF3NS/c16-10-3-1-2-8-9(6-21-15(8)10)14(20)13-11(18)4-7(17)5-12(13)19/h1-6,14H,20H2
InChIKeyNGGRAGXDHJLTLT-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.13
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine

(7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine (PubChem CID 81132062) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine
PubChem CID81132062
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine
SMILESNC(c1c(F)cc(F)cc1F)c1csc2c(Br)cccc12
InChIInChI=1S/C15H9BrF3NS/c16-10-3-1-2-8-9(6-21-15(8)10)14(20)13-11(18)4-7(17)5-12(13)19/h1-6,14H,20H2
InChIKeyNGGRAGXDHJLTLT-UHFFFAOYSA-N
XLogP5.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine (CID 81132062) is (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine is NC(c1c(F)cc(F)cc1F)c1csc2c(Br)cccc12.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine?
The InChIKey is NGGRAGXDHJLTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-10-3-1-2-8-9(6-21-15(8)10)14(20)13-11(18)4-7(17)5-12(13)19/h1-6,14H,20H2.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine?
(7-bromo-1-benzothiophen-3-yl)-(2,4,6-trifluorophenyl)methanamine has a molecular weight of 372.21 g/mol, XLogP of 5.13, 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)-(2,4,6-trifluorophenyl)methanamine is sourced from PubChem (CID 81132062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).