5-(2,2,2-trifluoroethyl)thiepan-4-amine

C8H14F3NS — CID 84782839

IUPAC5-(2,2,2-trifluoroethyl)thiepan-4-amine
SMILESNC1CCSCCC1CC(F)(F)F
InChIInChI=1S/C8H14F3NS/c9-8(10,11)5-6-1-3-13-4-2-7(6)12/h6-7H,1-5,12H2
InChIKeyJGDXCHAALDWNJM-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.41
Rot. Bonds1

About 5-(2,2,2-trifluoroethyl)thiepan-4-amine

5-(2,2,2-trifluoroethyl)thiepan-4-amine (PubChem CID 84782839) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)thiepan-4-amine.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)thiepan-4-amine
PubChem CID84782839
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name5-(2,2,2-trifluoroethyl)thiepan-4-amine
SMILESNC1CCSCCC1CC(F)(F)F
InChIInChI=1S/C8H14F3NS/c9-8(10,11)5-6-1-3-13-4-2-7(6)12/h6-7H,1-5,12H2
InChIKeyJGDXCHAALDWNJM-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)thiepan-4-amine?
The IUPAC name of 5-(2,2,2-trifluoroethyl)thiepan-4-amine (CID 84782839) is 5-(2,2,2-trifluoroethyl)thiepan-4-amine.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)thiepan-4-amine?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)thiepan-4-amine is NC1CCSCCC1CC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)thiepan-4-amine?
The InChIKey is JGDXCHAALDWNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c9-8(10,11)5-6-1-3-13-4-2-7(6)12/h6-7H,1-5,12H2.
What are the key properties of 5-(2,2,2-trifluoroethyl)thiepan-4-amine?
5-(2,2,2-trifluoroethyl)thiepan-4-amine has a molecular weight of 213.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)thiepan-4-amine is sourced from PubChem (CID 84782839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).