methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

C12H22F3N3O2 — CID 63054192

IUPACmethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCNC(CCN1CCN(CC(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C12H22F3N3O2/c1-16-10(11(19)20-2)3-4-17-5-7-18(8-6-17)9-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyQMNKWWZYEKSJCA-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.32
Rot. Bonds6

About methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (PubChem CID 63054192) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
PubChem CID63054192
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Namemethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCNC(CCN1CCN(CC(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C12H22F3N3O2/c1-16-10(11(19)20-2)3-4-17-5-7-18(8-6-17)9-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyQMNKWWZYEKSJCA-UHFFFAOYSA-N
XLogP0.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (CID 63054192) is methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is CNC(CCN1CCN(CC(F)(F)F)CC1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The InChIKey is QMNKWWZYEKSJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-16-10(11(19)20-2)3-4-17-5-7-18(8-6-17)9-12(13,14)15/h10,16H,3-9H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate has a molecular weight of 297.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 63054192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).