7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H15ClFNS — CID 114863042

IUPAC7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1c2cc(Cl)cc(F)c2CSCC1C
InChIInChI=1S/C12H15ClFNS/c1-7-5-16-6-10-9(12(7)15-2)3-8(13)4-11(10)14/h3-4,7,12,15H,5-6H2,1-2H3
InChIKeyCSSUJSNVUFFNLS-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.62
Rot. Bonds1

About 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 114863042) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID114863042
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1c2cc(Cl)cc(F)c2CSCC1C
InChIInChI=1S/C12H15ClFNS/c1-7-5-16-6-10-9(12(7)15-2)3-8(13)4-11(10)14/h3-4,7,12,15H,5-6H2,1-2H3
InChIKeyCSSUJSNVUFFNLS-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863043
7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82886207
(5S)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 104980230
6,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887017
6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 105411726
7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887765
6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82888742
(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104980235
5-chloro-N,7-dimethyl-2,3,6,7,8,10-hexahydrothiepino[4,3-g][1]benzofuran-6-amine
CID 113403857
6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 114863004
7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889404
8-chloro-3-ethyl-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356620

Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 114863042) is 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1c2cc(Cl)cc(F)c2CSCC1C.
What is the InChIKey of 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is CSSUJSNVUFFNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-7-5-16-6-10-9(12(7)15-2)3-8(13)4-11(10)14/h3-4,7,12,15H,5-6H2,1-2H3.
What are the key properties of 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 259.78 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 114863042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).