ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid

C21H36FNO2 — CID 178088292

IUPACethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid
SMILESCC.CC.CCNC(/C=C\C(C)C)=C(/C)c1ccc(F)cc1.O=CO
InChIInChI=1S/C16H22FN.2C2H6.CH2O2/c1-5-18-16(11-6-12(2)3)13(4)14-7-9-15(17)10-8-14;2*1-2;2-1-3/h6-12,18H,5H2,1-4H3;2*1-2H3;1H,(H,2,3)/b11-6-,16-13-;;;
InChIKeyICZKFNZQMGAZCT-RAPQFDCSSA-N
MW353.52 g/mol
LogP6.13
Rot. Bonds5

About ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid

ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid (PubChem CID 178088292) has the molecular formula C21H36FNO2 and a molecular weight of 353.52 g/mol. Its IUPAC name is ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid.

Molecular Properties

Compound Nameethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid
PubChem CID178088292
Molecular FormulaC21H36FNO2
Molecular Weight353.52 g/mol
Exact Mass353.27
IUPAC Nameethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid
SMILESCC.CC.CCNC(/C=C\C(C)C)=C(/C)c1ccc(F)cc1.O=CO
InChIInChI=1S/C16H22FN.2C2H6.CH2O2/c1-5-18-16(11-6-12(2)3)13(4)14-7-9-15(17)10-8-14;2*1-2;2-1-3/h6-12,18H,5H2,1-4H3;2*1-2H3;1H,(H,2,3)/b11-6-,16-13-;;;
InChIKeyICZKFNZQMGAZCT-RAPQFDCSSA-N
XLogP6.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid?
The IUPAC name of ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid (CID 178088292) is ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid.
What is the SMILES notation for ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid?
The canonical SMILES for ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid is CC.CC.CCNC(/C=C\C(C)C)=C(/C)c1ccc(F)cc1.O=CO.
What is the InChIKey of ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid?
The InChIKey is ICZKFNZQMGAZCT-RAPQFDCSSA-N. The full InChI is InChI=1S/C16H22FN.2C2H6.CH2O2/c1-5-18-16(11-6-12(2)3)13(4)14-7-9-15(17)10-8-14;2*1-2;2-1-3/h6-12,18H,5H2,1-4H3;2*1-2H3;1H,(H,2,3)/b11-6-,16-13-;;;.
What are the key properties of ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid?
ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid has a molecular weight of 353.52 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid is sourced from PubChem (CID 178088292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).