3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine

C18H35FN2 — CID 170569417

IUPAC3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
SMILESC=C(CN1CCC(F)(CCCCC(C)C)CC1)NC(C)C
InChIInChI=1S/C18H35FN2/c1-15(2)8-6-7-9-18(19)10-12-21(13-11-18)14-17(5)20-16(3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyZNAWXTGMDVZJJW-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.52
Rot. Bonds9

About 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine

3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine (PubChem CID 170569417) has the molecular formula C18H35FN2 and a molecular weight of 298.49 g/mol. Its IUPAC name is 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine.

Molecular Properties

Compound Name3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
PubChem CID170569417
Molecular FormulaC18H35FN2
Molecular Weight298.49 g/mol
Exact Mass298.28
IUPAC Name3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
SMILESC=C(CN1CCC(F)(CCCCC(C)C)CC1)NC(C)C
InChIInChI=1S/C18H35FN2/c1-15(2)8-6-7-9-18(19)10-12-21(13-11-18)14-17(5)20-16(3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyZNAWXTGMDVZJJW-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The IUPAC name of 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine (CID 170569417) is 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine.
What is the SMILES notation for 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The canonical SMILES for 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine is C=C(CN1CCC(F)(CCCCC(C)C)CC1)NC(C)C.
What is the InChIKey of 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The InChIKey is ZNAWXTGMDVZJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FN2/c1-15(2)8-6-7-9-18(19)10-12-21(13-11-18)14-17(5)20-16(3)4/h15-16,20H,5-14H2,1-4H3.
What are the key properties of 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine has a molecular weight of 298.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine is sourced from PubChem (CID 170569417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).