2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C10H19F3N2S — CID 62568030

IUPAC2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCCSCC1
InChIInChI=1S/C10H19F3N2S/c1-9(7-14-8-10(11,12)13)15-3-2-5-16-6-4-15/h9,14H,2-8H2,1H3
InChIKeyGPKOMFVXTDNSJF-UHFFFAOYSA-N
MW256.34 g/mol
LogP1.97
Rot. Bonds4

About 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62568030) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62568030
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCCSCC1
InChIInChI=1S/C10H19F3N2S/c1-9(7-14-8-10(11,12)13)15-3-2-5-16-6-4-15/h9,14H,2-8H2,1H3
InChIKeyGPKOMFVXTDNSJF-UHFFFAOYSA-N
XLogP1.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62568030) is 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)N1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is GPKOMFVXTDNSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-9(7-14-8-10(11,12)13)15-3-2-5-16-6-4-15/h9,14H,2-8H2,1H3.
What are the key properties of 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 256.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62568030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).