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

C12H16FNS — CID 105376439

IUPAC6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CCSCc2c(C)ccc(F)c21
InChIInChI=1S/C12H16FNS/c1-8-3-4-10(13)12-9(8)7-15-6-5-11(12)14-2/h3-4,11,14H,5-7H2,1-2H3
InChIKeyNQKYJWYMVNEMBZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.03
Rot. Bonds1

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

6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 105376439) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID105376439
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CCSCc2c(C)ccc(F)c21
InChIInChI=1S/C12H16FNS/c1-8-3-4-10(13)12-9(8)7-15-6-5-11(12)14-2/h3-4,11,14H,5-7H2,1-2H3
InChIKeyNQKYJWYMVNEMBZ-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 105376439) is 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1CCSCc2c(C)ccc(F)c21.
What is the InChIKey of 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is NQKYJWYMVNEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-8-3-4-10(13)12-9(8)7-15-6-5-11(12)14-2/h3-4,11,14H,5-7H2,1-2H3.
What are the key properties of 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 225.33 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 105376439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).