N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine

C14H17F5N2 — CID 63853876

IUPACN-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine
SMILESCNC(C)C1CCCN(c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C14H17F5N2/c1-7(20-2)8-4-3-5-21(6-8)14-12(18)10(16)9(15)11(17)13(14)19/h7-8,20H,3-6H2,1-2H3
InChIKeyJVTOXKSGZXODKF-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.21
Rot. Bonds3

About N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine

N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine (PubChem CID 63853876) has the molecular formula C14H17F5N2 and a molecular weight of 308.29 g/mol. Its IUPAC name is N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine
PubChem CID63853876
Molecular FormulaC14H17F5N2
Molecular Weight308.29 g/mol
Exact Mass308.13
IUPAC NameN-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine
SMILESCNC(C)C1CCCN(c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C14H17F5N2/c1-7(20-2)8-4-3-5-21(6-8)14-12(18)10(16)9(15)11(17)13(14)19/h7-8,20H,3-6H2,1-2H3
InChIKeyJVTOXKSGZXODKF-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine?
The IUPAC name of N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine (CID 63853876) is N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine?
The canonical SMILES for N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine is CNC(C)C1CCCN(c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine?
The InChIKey is JVTOXKSGZXODKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2/c1-7(20-2)8-4-3-5-21(6-8)14-12(18)10(16)9(15)11(17)13(14)19/h7-8,20H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine?
N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine has a molecular weight of 308.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]ethanamine is sourced from PubChem (CID 63853876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).