N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine

C13H24F2N2 — CID 155036701

IUPACN-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine
SMILESC=CCC1(CNCC)CCN(CC)CC1(F)F
InChIInChI=1S/C13H24F2N2/c1-4-7-12(10-16-5-2)8-9-17(6-3)11-13(12,14)15/h4,16H,1,5-11H2,2-3H3
InChIKeyVAHVEIFZDJIAGI-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.52
Rot. Bonds6

About N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine

N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine (PubChem CID 155036701) has the molecular formula C13H24F2N2 and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine
PubChem CID155036701
Molecular FormulaC13H24F2N2
Molecular Weight246.34 g/mol
Exact Mass246.19
IUPAC NameN-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine
SMILESC=CCC1(CNCC)CCN(CC)CC1(F)F
InChIInChI=1S/C13H24F2N2/c1-4-7-12(10-16-5-2)8-9-17(6-3)11-13(12,14)15/h4,16H,1,5-11H2,2-3H3
InChIKeyVAHVEIFZDJIAGI-UHFFFAOYSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine?
The IUPAC name of N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine (CID 155036701) is N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine is C=CCC1(CNCC)CCN(CC)CC1(F)F.
What is the InChIKey of N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine?
The InChIKey is VAHVEIFZDJIAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2/c1-4-7-12(10-16-5-2)8-9-17(6-3)11-13(12,14)15/h4,16H,1,5-11H2,2-3H3.
What are the key properties of N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine?
N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine has a molecular weight of 246.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,3-difluoro-4-prop-2-enylpiperidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 155036701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).