(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine

C21H34FN — CID 170342543

IUPAC(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine
SMILESC=C(/C=C\C(F)=C/C)CCC(NCC)C(/C=C\C)=C/CCCC
InChIInChI=1S/C21H34FN/c1-6-10-11-13-19(12-7-2)21(23-9-4)17-15-18(5)14-16-20(22)8-3/h7-8,12-14,16,21,23H,5-6,9-11,15,17H2,1-4H3/b12-7-,16-14-,19-13+,20-8+
InChIKeyCDGXFFMSDKTXKD-RYCWPHOGSA-N
MW319.51 g/mol
LogP6.42
Rot. Bonds12

About (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine

(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine (PubChem CID 170342543) has the molecular formula C21H34FN and a molecular weight of 319.51 g/mol. Its IUPAC name is (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine.

Molecular Properties

Compound Name(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine
PubChem CID170342543
Molecular FormulaC21H34FN
Molecular Weight319.51 g/mol
Exact Mass319.27
IUPAC Name(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine
SMILESC=C(/C=C\C(F)=C/C)CCC(NCC)C(/C=C\C)=C/CCCC
InChIInChI=1S/C21H34FN/c1-6-10-11-13-19(12-7-2)21(23-9-4)17-15-18(5)14-16-20(22)8-3/h7-8,12-14,16,21,23H,5-6,9-11,15,17H2,1-4H3/b12-7-,16-14-,19-13+,20-8+
InChIKeyCDGXFFMSDKTXKD-RYCWPHOGSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine?
The IUPAC name of (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine (CID 170342543) is (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine.
What is the SMILES notation for (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine?
The canonical SMILES for (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine is C=C(/C=C\C(F)=C/C)CCC(NCC)C(/C=C\C)=C/CCCC.
What is the InChIKey of (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine?
The InChIKey is CDGXFFMSDKTXKD-RYCWPHOGSA-N. The full InChI is InChI=1S/C21H34FN/c1-6-10-11-13-19(12-7-2)21(23-9-4)17-15-18(5)14-16-20(22)8-3/h7-8,12-14,16,21,23H,5-6,9-11,15,17H2,1-4H3/b12-7-,16-14-,19-13+,20-8+.
What are the key properties of (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine?
(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine has a molecular weight of 319.51 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine is sourced from PubChem (CID 170342543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).