1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane

C11H19F3N2S — CID 115101678

IUPAC1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1CC1CCCS1
InChIInChI=1S/C11H19F3N2S/c12-11(13,14)10-7-15-4-2-5-16(10)8-9-3-1-6-17-9/h9-10,15H,1-8H2
InChIKeyMWTGYCWZNQYUKM-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.11
Rot. Bonds2

About 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane

1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101678) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101678
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1CC1CCCS1
InChIInChI=1S/C11H19F3N2S/c12-11(13,14)10-7-15-4-2-5-16(10)8-9-3-1-6-17-9/h9-10,15H,1-8H2
InChIKeyMWTGYCWZNQYUKM-UHFFFAOYSA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane
CID 115101680
2-[2-(trifluoromethyl)-1,4-diazepan-1-yl]ethanol
CID 115101625
2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol
CID 115101714
1-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)piperazine
CID 115101353
3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
CID 115101257
1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane
CID 115101708
1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101666
1-cyclopentyl-2-(trifluoromethyl)piperazine
CID 115101350
(2R)-2-tert-butyl-1-ethyl-1,4-diazepane
CID 176994090
2,5,5-trimethyl-1-(thiolan-2-ylmethyl)piperazine
CID 80586714
1-methyl-4-[2-[2-(trifluoromethyl)piperazin-1-yl]ethyl]piperazine
CID 115101352
3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 115101656

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101678) is 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1CC1CCCS1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is MWTGYCWZNQYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c12-11(13,14)10-7-15-4-2-5-16(10)8-9-3-1-6-17-9/h9-10,15H,1-8H2.
What are the key properties of 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 268.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).