9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C13H17BrFNS — CID 82888196

IUPAC9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCCNC1CCSCc2c(Br)cc(F)cc21
InChIInChI=1S/C13H17BrFNS/c1-2-4-16-13-3-5-17-8-11-10(13)6-9(15)7-12(11)14/h6-7,13,16H,2-5,8H2,1H3
InChIKeyISDBUOXVIJSHFP-UHFFFAOYSA-N
MW318.26 g/mol
LogP4.27
Rot. Bonds3

About 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82888196) has the molecular formula C13H17BrFNS and a molecular weight of 318.26 g/mol. Its IUPAC name is 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82888196
Molecular FormulaC13H17BrFNS
Molecular Weight318.26 g/mol
Exact Mass317.02
IUPAC Name9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCCNC1CCSCc2c(Br)cc(F)cc21
InChIInChI=1S/C13H17BrFNS/c1-2-4-16-13-3-5-17-8-11-10(13)6-9(15)7-12(11)14/h6-7,13,16H,2-5,8H2,1H3
InChIKeyISDBUOXVIJSHFP-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82888196) is 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCCNC1CCSCc2c(Br)cc(F)cc21.
What is the InChIKey of 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is ISDBUOXVIJSHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNS/c1-2-4-16-13-3-5-17-8-11-10(13)6-9(15)7-12(11)14/h6-7,13,16H,2-5,8H2,1H3.
What are the key properties of 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 318.26 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82888196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).