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

C11H13BrFNS — CID 82885595

IUPAC9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1CC(N)c2c(F)ccc(Br)c2CS1
InChIInChI=1S/C11H13BrFNS/c1-6-4-10(14)11-7(5-15-6)8(12)2-3-9(11)13/h2-3,6,10H,4-5,14H2,1H3
InChIKeyUCLQSLWEUXGMGQ-UHFFFAOYSA-N
MW290.20 g/mol
LogP3.61
Rot. Bonds

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

9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82885595) has the molecular formula C11H13BrFNS and a molecular weight of 290.20 g/mol. Its IUPAC name is 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82885595
Molecular FormulaC11H13BrFNS
Molecular Weight290.20 g/mol
Exact Mass288.99
IUPAC Name9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1CC(N)c2c(F)ccc(Br)c2CS1
InChIInChI=1S/C11H13BrFNS/c1-6-4-10(14)11-7(5-15-6)8(12)2-3-9(11)13/h2-3,6,10H,4-5,14H2,1H3
InChIKeyUCLQSLWEUXGMGQ-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82885595) is 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CC1CC(N)c2c(F)ccc(Br)c2CS1.
What is the InChIKey of 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is UCLQSLWEUXGMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNS/c1-6-4-10(14)11-7(5-15-6)8(12)2-3-9(11)13/h2-3,6,10H,4-5,14H2,1H3.
What are the key properties of 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 290.20 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).