3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane

C13H25F3N2S — CID 116627601

IUPAC3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
SMILESCCC1(CC)CN(CCSC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2S/c1-4-12(5-2)10-18(11(3)6-7-17-12)8-9-19-13(14,15)16/h11,17H,4-10H2,1-3H3
InChIKeyBIJVFVFOEHWPPQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.48
Rot. Bonds5

About 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane

3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane (PubChem CID 116627601) has the molecular formula C13H25F3N2S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
PubChem CID116627601
Molecular FormulaC13H25F3N2S
Molecular Weight298.42 g/mol
Exact Mass298.17
IUPAC Name3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
SMILESCCC1(CC)CN(CCSC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2S/c1-4-12(5-2)10-18(11(3)6-7-17-12)8-9-19-13(14,15)16/h11,17H,4-10H2,1-3H3
InChIKeyBIJVFVFOEHWPPQ-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.48
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-(2,2-Difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871812
3,3-Diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64871824
3,3-Diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 64872020
1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
CID 103859778
1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
CID 106427156
N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
CID 107173387
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
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
3,3-Diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine
CID 113545366

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
The IUPAC name of 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane (CID 116627601) is 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane is CCC1(CC)CN(CCSC(F)(F)F)C(C)CCN1.
What is the InChIKey of 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
The InChIKey is BIJVFVFOEHWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2S/c1-4-12(5-2)10-18(11(3)6-7-17-12)8-9-19-13(14,15)16/h11,17H,4-10H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane has a molecular weight of 298.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 116627601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).