2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C12H23F3N2S — CID 107459659

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H23F3N2S/c1-10(8-16-9-12(13,14)15)17-5-4-11(2,3)18-7-6-17/h10,16H,4-9H2,1-3H3
InChIKeyWSCYFSWMMWVQPE-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.74
Rot. Bonds4

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 107459659) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID107459659
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H23F3N2S/c1-10(8-16-9-12(13,14)15)17-5-4-11(2,3)18-7-6-17/h10,16H,4-9H2,1-3H3
InChIKeyWSCYFSWMMWVQPE-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-Trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 61418523
4,4,4-Trifluoro-3-(1,4-thiazepan-4-yl)butan-2-amine
CID 61647812
1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
2,2,2-trifluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]ethanamine
CID 62556552
2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62568030
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 107453267
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
CID 107453544
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
CID 107454242
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 107456175
N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 112660987
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 112666109
2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 112666197

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 107459659) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is WSCYFSWMMWVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-10(8-16-9-12(13,14)15)17-5-4-11(2,3)18-7-6-17/h10,16H,4-9H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 284.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 107459659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).