8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C10H11F2NS — CID 82886680

IUPAC8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESNC1CCSCc2c1ccc(F)c2F
InChIInChI=1S/C10H11F2NS/c11-8-2-1-6-7(10(8)12)5-14-4-3-9(6)13/h1-2,9H,3-5,13H2
InChIKeyIGKQPZTVZIAFPA-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.60
Rot. Bonds

About 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82886680) has the molecular formula C10H11F2NS and a molecular weight of 215.27 g/mol. Its IUPAC name is 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82886680
Molecular FormulaC10H11F2NS
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESNC1CCSCc2c1ccc(F)c2F
InChIInChI=1S/C10H11F2NS/c11-8-2-1-6-7(10(8)12)5-14-4-3-9(6)13/h1-2,9H,3-5,13H2
InChIKeyIGKQPZTVZIAFPA-UHFFFAOYSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82886680) is 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is NC1CCSCc2c1ccc(F)c2F.
What is the InChIKey of 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is IGKQPZTVZIAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NS/c11-8-2-1-6-7(10(8)12)5-14-4-3-9(6)13/h1-2,9H,3-5,13H2.
What are the key properties of 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 215.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82886680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).