1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane

C12H22F3N3 — CID 115101680

IUPAC1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane
SMILESCN1CCCC1CN1CCCNCC1C(F)(F)F
InChIInChI=1S/C12H22F3N3/c1-17-6-2-4-10(17)9-18-7-3-5-16-8-11(18)12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyHDAXAKTZEFYXRZ-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.31
Rot. Bonds2

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

1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101680) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101680
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane
SMILESCN1CCCC1CN1CCCNCC1C(F)(F)F
InChIInChI=1S/C12H22F3N3/c1-17-6-2-4-10(17)9-18-7-3-5-16-8-11(18)12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyHDAXAKTZEFYXRZ-UHFFFAOYSA-N
XLogP1.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101666
1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101678
2-[2-(trifluoromethyl)-1,4-diazepan-1-yl]ethanol
CID 115101625
[(2S)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 6931395
2-(chloromethyl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolidine
CID 127009301
3-[(1-methylpyrrolidin-2-yl)methyl]piperidine
CID 82601495
1-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)piperazine
CID 115101353
4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one
CID 115101418
2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol
CID 115101714
1-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazine
CID 51614709
1-methyl-4-[2-[2-(trifluoromethyl)piperazin-1-yl]ethyl]piperazine
CID 115101352
(2S)-1-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 10920923

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane (CID 115101680) is 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane is CN1CCCC1CN1CCCNCC1C(F)(F)F.
What is the InChIKey of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is HDAXAKTZEFYXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-17-6-2-4-10(17)9-18-7-3-5-16-8-11(18)12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 265.32 g/mol, XLogP of 1.31, 2 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)methyl]-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).