6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H15F2NS — CID 82889822

IUPAC6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CC(C)SCc2c(F)ccc(F)c21
InChIInChI=1S/C12H15F2NS/c1-7-5-11(15-2)12-8(6-16-7)9(13)3-4-10(12)14/h3-4,7,11,15H,5-6H2,1-2H3
InChIKeyWWEHUGWSUBKMHS-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.25
Rot. Bonds1

About 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889822) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889822
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CC(C)SCc2c(F)ccc(F)c21
InChIInChI=1S/C12H15F2NS/c1-7-5-11(15-2)12-8(6-16-7)9(13)3-4-10(12)14/h3-4,7,11,15H,5-6H2,1-2H3
InChIKeyWWEHUGWSUBKMHS-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889822) is 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1CC(C)SCc2c(F)ccc(F)c21.
What is the InChIKey of 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is WWEHUGWSUBKMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-7-5-11(15-2)12-8(6-16-7)9(13)3-4-10(12)14/h3-4,7,11,15H,5-6H2,1-2H3.
What are the key properties of 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 243.32 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).