(2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine

C20H28FNO — CID 144501248

IUPAC(2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine
SMILESC/C=C\C(=C/C(OCC(C)C)=C(/C)NCC)c1ccccc1F
InChIInChI=1S/C20H28FNO/c1-6-10-17(18-11-8-9-12-19(18)21)13-20(16(5)22-7-2)23-14-15(3)4/h6,8-13,15,22H,7,14H2,1-5H3/b10-6-,17-13+,20-16+
InChIKeyDOPSHBMSRRFQIV-KXMVVMEHSA-N
MW317.45 g/mol
LogP5.30
Rot. Bonds8

About (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine

(2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine (PubChem CID 144501248) has the molecular formula C20H28FNO and a molecular weight of 317.45 g/mol. Its IUPAC name is (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine
PubChem CID144501248
Molecular FormulaC20H28FNO
Molecular Weight317.45 g/mol
Exact Mass317.22
IUPAC Name(2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine
SMILESC/C=C\C(=C/C(OCC(C)C)=C(/C)NCC)c1ccccc1F
InChIInChI=1S/C20H28FNO/c1-6-10-17(18-11-8-9-12-19(18)21)13-20(16(5)22-7-2)23-14-15(3)4/h6,8-13,15,22H,7,14H2,1-5H3/b10-6-,17-13+,20-16+
InChIKeyDOPSHBMSRRFQIV-KXMVVMEHSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine (CID 144501248) is (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine is C/C=C\C(=C/C(OCC(C)C)=C(/C)NCC)c1ccccc1F.
What is the InChIKey of (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine?
The InChIKey is DOPSHBMSRRFQIV-KXMVVMEHSA-N. The full InChI is InChI=1S/C20H28FNO/c1-6-10-17(18-11-8-9-12-19(18)21)13-20(16(5)22-7-2)23-14-15(3)4/h6,8-13,15,22H,7,14H2,1-5H3/b10-6-,17-13+,20-16+.
What are the key properties of (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine?
(2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine has a molecular weight of 317.45 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-N-ethyl-5-(2-fluorophenyl)-3-(2-methylpropoxy)octa-2,4,6-trien-2-amine is sourced from PubChem (CID 144501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).