3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine

C11H21F3N2S — CID 107453544

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(N1CCSC(C)(C)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-8(15)9(11(12,13)14)16-5-4-10(2,3)17-7-6-16/h8-9H,4-7,15H2,1-3H3
InChIKeyAVBKPILLCLQENB-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.48
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine (PubChem CID 107453544) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
PubChem CID107453544
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(N1CCSC(C)(C)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-8(15)9(11(12,13)14)16-5-4-10(2,3)17-7-6-16/h8-9H,4-7,15H2,1-3H3
InChIKeyAVBKPILLCLQENB-UHFFFAOYSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.48
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
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
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107459659
1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine
CID 112657499
1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine
CID 112657596
3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
CID 112657607

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine (CID 107453544) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine is CC(N)C(N1CCSC(C)(C)CC1)C(F)(F)F.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is AVBKPILLCLQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-8(15)9(11(12,13)14)16-5-4-10(2,3)17-7-6-16/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 270.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 107453544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).