[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine

C14H27F3N4 — CID 65075298

IUPAC[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine
SMILESCN1CCCC(CN)(N2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H27F3N4/c1-19-5-2-3-13(11-18,4-6-19)21-9-7-20(8-10-21)12-14(15,16)17/h2-12,18H2,1H3
InChIKeyHELXDVWBPIIHPU-UHFFFAOYSA-N
MW308.39 g/mol
LogP0.98
Rot. Bonds3

About [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine

[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine (PubChem CID 65075298) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine
PubChem CID65075298
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine
SMILESCN1CCCC(CN)(N2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H27F3N4/c1-19-5-2-3-13(11-18,4-6-19)21-9-7-20(8-10-21)12-14(15,16)17/h2-12,18H2,1H3
InChIKeyHELXDVWBPIIHPU-UHFFFAOYSA-N
XLogP0.98
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine
CID 65075564
[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine
CID 65075467
[1-methyl-4-(4-propan-2-ylpiperidin-1-yl)azepan-4-yl]methanamine
CID 103494627
[1,5-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-3-yl]methanamine
CID 81467368
1-methyl-4-(2,2,2-trifluoroethyl)piperazine
CID 23236212
[1-methyl-4-(3,4,5-trimethylpiperazin-1-yl)azepan-4-yl]methanamine
CID 114537563
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanamine
CID 10654304
[1-(4-ethylpiperazin-1-yl)cycloheptyl]methanamine
CID 24705250
[4-(4-methyl-1,4-diazepan-1-yl)-1-propan-2-ylpiperidin-4-yl]methanamine
CID 28745310
[1-methyl-4-(2-methylmorpholin-4-yl)azepan-4-yl]methanamine
CID 65074829
[1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]cyclobutyl]methanamine
CID 81170703
[4-(4-methyl-1,4-diazepan-1-yl)oxan-4-yl]methanamine
CID 43608698

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine?
The IUPAC name of [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine (CID 65075298) is [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine.
What is the SMILES notation for [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine?
The canonical SMILES for [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine is CN1CCCC(CN)(N2CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine?
The InChIKey is HELXDVWBPIIHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-19-5-2-3-13(11-18,4-6-19)21-9-7-20(8-10-21)12-14(15,16)17/h2-12,18H2,1H3.
What are the key properties of [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine?
[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine has a molecular weight of 308.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine is sourced from PubChem (CID 65075298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).