6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C11H13BrFNS — CID 82886014

IUPAC6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1CSCc2c(F)ccc(Br)c2C1N
InChIInChI=1S/C11H13BrFNS/c1-6-4-15-5-7-9(13)3-2-8(12)10(7)11(6)14/h2-3,6,11H,4-5,14H2,1H3
InChIKeyWYACIRXQHPRQGR-UHFFFAOYSA-N
MW290.20 g/mol
LogP3.47
Rot. Bonds

About 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82886014) has the molecular formula C11H13BrFNS and a molecular weight of 290.20 g/mol. Its IUPAC name is 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82886014
Molecular FormulaC11H13BrFNS
Molecular Weight290.20 g/mol
Exact Mass288.99
IUPAC Name6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1CSCc2c(F)ccc(Br)c2C1N
InChIInChI=1S/C11H13BrFNS/c1-6-4-15-5-7-9(13)3-2-8(12)10(7)11(6)14/h2-3,6,11H,4-5,14H2,1H3
InChIKeyWYACIRXQHPRQGR-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82886014) is 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CC1CSCc2c(F)ccc(Br)c2C1N.
What is the InChIKey of 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is WYACIRXQHPRQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNS/c1-6-4-15-5-7-9(13)3-2-8(12)10(7)11(6)14/h2-3,6,11H,4-5,14H2,1H3.
What are the key properties of 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 290.20 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82886014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).