9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H16FNOS — CID 104795831

IUPAC9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CCSCc2c1ccc(OC)c2F
InChIInChI=1S/C12H16FNOS/c1-14-10-5-6-16-7-9-8(10)3-4-11(15-2)12(9)13/h3-4,10,14H,5-7H2,1-2H3
InChIKeyHOQBTXRQFAZBTO-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.73
Rot. Bonds2

About 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 104795831) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID104795831
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CCSCc2c1ccc(OC)c2F
InChIInChI=1S/C12H16FNOS/c1-14-10-5-6-16-7-9-8(10)3-4-11(15-2)12(9)13/h3-4,10,14H,5-7H2,1-2H3
InChIKeyHOQBTXRQFAZBTO-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 104795831) is 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1CCSCc2c1ccc(OC)c2F.
What is the InChIKey of 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is HOQBTXRQFAZBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-14-10-5-6-16-7-9-8(10)3-4-11(15-2)12(9)13/h3-4,10,14H,5-7H2,1-2H3.
What are the key properties of 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 241.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 104795831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).