1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine

C12H21F3N2O — CID 82711569

IUPAC1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NOCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(2)3-6-17-7-4-11(5-8-17)16-18-9-12(13,14)15/h3,11,16H,4-9H2,1-2H3
InChIKeyVLYXBGXGAQYYSC-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.50
Rot. Bonds5

About 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine

1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine (PubChem CID 82711569) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine
PubChem CID82711569
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NOCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(2)3-6-17-7-4-11(5-8-17)16-18-9-12(13,14)15/h3,11,16H,4-9H2,1-2H3
InChIKeyVLYXBGXGAQYYSC-UHFFFAOYSA-N
XLogP2.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine (CID 82711569) is 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine is CC(C)=CCN1CCC(NOCC(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine?
The InChIKey is VLYXBGXGAQYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10(2)3-6-17-7-4-11(5-8-17)16-18-9-12(13,14)15/h3,11,16H,4-9H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine?
1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine has a molecular weight of 266.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethoxy)piperidin-4-amine is sourced from PubChem (CID 82711569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).