N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine

C18H30F2N2 — CID 142459332

IUPACN-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
SMILESC=C/C=C(\C=C)C(F)(F)C(C)(C)N1CCC(CNCC)CC1
InChIInChI=1S/C18H30F2N2/c1-6-9-16(7-2)18(19,20)17(4,5)22-12-10-15(11-13-22)14-21-8-3/h6-7,9,15,21H,1-2,8,10-14H2,3-5H3/b16-9+
InChIKeyZAAQTVXXBXGMEQ-CXUHLZMHSA-N
MW312.45 g/mol
LogP4.02
Rot. Bonds8

About N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine

N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine (PubChem CID 142459332) has the molecular formula C18H30F2N2 and a molecular weight of 312.45 g/mol. Its IUPAC name is N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
PubChem CID142459332
Molecular FormulaC18H30F2N2
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC NameN-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
SMILESC=C/C=C(\C=C)C(F)(F)C(C)(C)N1CCC(CNCC)CC1
InChIInChI=1S/C18H30F2N2/c1-6-9-16(7-2)18(19,20)17(4,5)22-12-10-15(11-13-22)14-21-8-3/h6-7,9,15,21H,1-2,8,10-14H2,3-5H3/b16-9+
InChIKeyZAAQTVXXBXGMEQ-CXUHLZMHSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.02
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-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine (CID 142459332) is N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine is C=C/C=C(\C=C)C(F)(F)C(C)(C)N1CCC(CNCC)CC1.
What is the InChIKey of N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is ZAAQTVXXBXGMEQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H30F2N2/c1-6-9-16(7-2)18(19,20)17(4,5)22-12-10-15(11-13-22)14-21-8-3/h6-7,9,15,21H,1-2,8,10-14H2,3-5H3/b16-9+.
What are the key properties of N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 312.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 142459332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).