6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H15F2NS — CID 105411726

IUPAC6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1c2c(F)cc(F)cc2CSCC1C
InChIInChI=1S/C12H15F2NS/c1-7-5-16-6-8-3-9(13)4-10(14)11(8)12(7)15-2/h3-4,7,12,15H,5-6H2,1-2H3
InChIKeyHPHNRTRXPRBIAI-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.11
Rot. Bonds1

About 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 105411726) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID105411726
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1c2c(F)cc(F)cc2CSCC1C
InChIInChI=1S/C12H15F2NS/c1-7-5-16-6-8-3-9(13)4-10(14)11(8)12(7)15-2/h3-4,7,12,15H,5-6H2,1-2H3
InChIKeyHPHNRTRXPRBIAI-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

5,7-difluoro-N,3-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 82234747
7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863042
7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82886207
6,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887017
5-chloro-N,7-dimethyl-2,3,6,7,8,10-hexahydrothiepino[4,3-g][1]benzofuran-6-amine
CID 113403857
6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889922
7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889404
6-fluoro-N,2-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83907576
6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887464
6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82888742
6,8-difluoro-N,2,3-trimethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 79414867
7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863043

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 105411726) is 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1c2c(F)cc(F)cc2CSCC1C.
What is the InChIKey of 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is HPHNRTRXPRBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-7-5-16-6-8-3-9(13)4-10(14)11(8)12(7)15-2/h3-4,7,12,15H,5-6H2,1-2H3.
What are the key properties of 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 243.32 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 105411726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).