4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine

C13H26F3N3O2 — CID 66180210

IUPAC4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
SMILESCOC(CC(C)(CN)N1CCN(CC(F)(F)F)CC1)OC
InChIInChI=1S/C13H26F3N3O2/c1-12(9-17,8-11(20-2)21-3)19-6-4-18(5-7-19)10-13(14,15)16/h11H,4-10,17H2,1-3H3
InChIKeyBDDRJVKGGBSRIP-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.89
Rot. Bonds7

About 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine

4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine (PubChem CID 66180210) has the molecular formula C13H26F3N3O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
PubChem CID66180210
Molecular FormulaC13H26F3N3O2
Molecular Weight313.36 g/mol
Exact Mass313.20
IUPAC Name4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
SMILESCOC(CC(C)(CN)N1CCN(CC(F)(F)F)CC1)OC
InChIInChI=1S/C13H26F3N3O2/c1-12(9-17,8-11(20-2)21-3)19-6-4-18(5-7-19)10-13(14,15)16/h11H,4-10,17H2,1-3H3
InChIKeyBDDRJVKGGBSRIP-UHFFFAOYSA-N
XLogP0.89
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine (CID 66180210) is 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine is COC(CC(C)(CN)N1CCN(CC(F)(F)F)CC1)OC.
What is the InChIKey of 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The InChIKey is BDDRJVKGGBSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O2/c1-12(9-17,8-11(20-2)21-3)19-6-4-18(5-7-19)10-13(14,15)16/h11H,4-10,17H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine has a molecular weight of 313.36 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 66180210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).