2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine

C14H27F3N2S — CID 107454242

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCC1(C)CCN(C(C)(CN)CCCC(F)(F)F)CCS1
InChIInChI=1S/C14H27F3N2S/c1-12(2)7-8-19(9-10-20-12)13(3,11-18)5-4-6-14(15,16)17/h4-11,18H2,1-3H3
InChIKeyHTMHPDUEBXVIHC-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.65
Rot. Bonds5

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine (PubChem CID 107454242) has the molecular formula C14H27F3N2S and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
PubChem CID107454242
Molecular FormulaC14H27F3N2S
Molecular Weight312.45 g/mol
Exact Mass312.18
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCC1(C)CCN(C(C)(CN)CCCC(F)(F)F)CCS1
InChIInChI=1S/C14H27F3N2S/c1-12(2)7-8-19(9-10-20-12)13(3,11-18)5-4-6-14(15,16)17/h4-11,18H2,1-3H3
InChIKeyHTMHPDUEBXVIHC-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
[1-(1,4-Thiazepan-4-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 64754089
[1-(1,4-Thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64757807
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
[1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 107453836
[1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 107453888
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
6,6,6-trifluoro-2-N,2-dimethyl-2-N-(1-methylsulfanylpropan-2-yl)hexane-1,2-diamine
CID 113533891
6,6,6-Trifluoro-2-methyl-2-(2-methylthiomorpholin-4-yl)hexan-1-amine
CID 113533897
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-1,1,1-trifluoropentan-3-amine
CID 113961325

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine (CID 107454242) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine is CC1(C)CCN(C(C)(CN)CCCC(F)(F)F)CCS1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The InChIKey is HTMHPDUEBXVIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2S/c1-12(2)7-8-19(9-10-20-12)13(3,11-18)5-4-6-14(15,16)17/h4-11,18H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine has a molecular weight of 312.45 g/mol, XLogP of 3.65, 5 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)-6,6,6-trifluoro-2-methylhexan-1-amine is sourced from PubChem (CID 107454242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).