(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine

C19H30FN — CID 129209425

IUPAC(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine
SMILESC#CC(CC(CC)C/C=C\C(F)=C/C)C(/C=C\CC)NC
InChIInChI=1S/C19H30FN/c1-6-10-14-19(21-5)17(8-3)15-16(7-2)12-11-13-18(20)9-4/h3,9-11,13-14,16-17,19,21H,6-7,12,15H2,1-2,4-5H3/b13-11-,14-10-,18-9+
InChIKeyALDCNJXLWPCJKC-KNFKRIGJSA-N
MW291.45 g/mol
LogP5.03
Rot. Bonds10

About (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine

(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine (PubChem CID 129209425) has the molecular formula C19H30FN and a molecular weight of 291.45 g/mol. Its IUPAC name is (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine.

Molecular Properties

Compound Name(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine
PubChem CID129209425
Molecular FormulaC19H30FN
Molecular Weight291.45 g/mol
Exact Mass291.24
IUPAC Name(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine
SMILESC#CC(CC(CC)C/C=C\C(F)=C/C)C(/C=C\CC)NC
InChIInChI=1S/C19H30FN/c1-6-10-14-19(21-5)17(8-3)15-16(7-2)12-11-13-18(20)9-4/h3,9-11,13-14,16-17,19,21H,6-7,12,15H2,1-2,4-5H3/b13-11-,14-10-,18-9+
InChIKeyALDCNJXLWPCJKC-KNFKRIGJSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine?
The IUPAC name of (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine (CID 129209425) is (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine.
What is the SMILES notation for (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine?
The canonical SMILES for (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine is C#CC(CC(CC)C/C=C\C(F)=C/C)C(/C=C\CC)NC.
What is the InChIKey of (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine?
The InChIKey is ALDCNJXLWPCJKC-KNFKRIGJSA-N. The full InChI is InChI=1S/C19H30FN/c1-6-10-14-19(21-5)17(8-3)15-16(7-2)12-11-13-18(20)9-4/h3,9-11,13-14,16-17,19,21H,6-7,12,15H2,1-2,4-5H3/b13-11-,14-10-,18-9+.
What are the key properties of (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine?
(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine has a molecular weight of 291.45 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine is sourced from PubChem (CID 129209425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).