N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine

C14H24BrFN2 — CID 139448847

IUPACN-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine
SMILESC/C=C/C(Br)=C\NC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C14H24BrFN2/c1-4-5-12(15)10-17-13-6-8-18(9-7-13)11-14(2,3)16/h4-5,10,13,17H,6-9,11H2,1-3H3/b5-4+,12-10+
InChIKeyHAMKSZMMDTXKJP-JOKBTEAVSA-N
MW319.26 g/mol
LogP3.60
Rot. Bonds5

About N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine

N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine (PubChem CID 139448847) has the molecular formula C14H24BrFN2 and a molecular weight of 319.26 g/mol. Its IUPAC name is N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine
PubChem CID139448847
Molecular FormulaC14H24BrFN2
Molecular Weight319.26 g/mol
Exact Mass318.11
IUPAC NameN-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine
SMILESC/C=C/C(Br)=C\NC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C14H24BrFN2/c1-4-5-12(15)10-17-13-6-8-18(9-7-13)11-14(2,3)16/h4-5,10,13,17H,6-9,11H2,1-3H3/b5-4+,12-10+
InChIKeyHAMKSZMMDTXKJP-JOKBTEAVSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine?
The IUPAC name of N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine (CID 139448847) is N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine?
The canonical SMILES for N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine is C/C=C/C(Br)=C\NC1CCN(CC(C)(C)F)CC1.
What is the InChIKey of N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine?
The InChIKey is HAMKSZMMDTXKJP-JOKBTEAVSA-N. The full InChI is InChI=1S/C14H24BrFN2/c1-4-5-12(15)10-17-13-6-8-18(9-7-13)11-14(2,3)16/h4-5,10,13,17H,6-9,11H2,1-3H3/b5-4+,12-10+.
What are the key properties of N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine?
N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine has a molecular weight of 319.26 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2-bromopenta-1,3-dienyl]-1-(2-fluoro-2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 139448847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).