1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane

C11H20F3N3 — CID 115101666

IUPAC1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESCN1CCCC1N1CCCNCC1C(F)(F)F
InChIInChI=1S/C11H20F3N3/c1-16-6-2-4-10(16)17-7-3-5-15-8-9(17)11(12,13)14/h9-10,15H,2-8H2,1H3
InChIKeyYJEJOXDVVRRVID-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.26
Rot. Bonds1

About 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane

1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101666) has the molecular formula C11H20F3N3 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101666
Molecular FormulaC11H20F3N3
Molecular Weight251.30 g/mol
Exact Mass251.16
IUPAC Name1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESCN1CCCC1N1CCCNCC1C(F)(F)F
InChIInChI=1S/C11H20F3N3/c1-16-6-2-4-10(16)17-7-3-5-15-8-9(17)11(12,13)14/h9-10,15H,2-8H2,1H3
InChIKeyYJEJOXDVVRRVID-UHFFFAOYSA-N
XLogP1.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.26
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
1-(1-propan-2-ylpiperidin-2-yl)-2-(trifluoromethyl)piperazine
CID 115101290
1-cyclopentyl-2-(trifluoromethyl)piperazine
CID 115101350
1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)piperazine
CID 115101253
3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 115101656
2-[2-(trifluoromethyl)-1,4-diazepan-1-yl]ethanol
CID 115101625
2-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
CID 115101285
1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101678
3-[(1-methylpyrrolidin-2-yl)methyl]piperidine
CID 82601495
(1S,7R)-2-methyl-2,11-diazabicyclo[5.5.0]dodecane
CID 96627763
1-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)piperazine
CID 115101353
1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 58542246

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101666) is 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane is CN1CCCC1N1CCCNCC1C(F)(F)F.
What is the InChIKey of 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is YJEJOXDVVRRVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3/c1-16-6-2-4-10(16)17-7-3-5-15-8-9(17)11(12,13)14/h9-10,15H,2-8H2,1H3.
What are the key properties of 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 251.30 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).