(2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine

C11H21FN2O — CID 134406413

IUPAC(2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine
SMILESCNCC(F)CO/C(C)=C/C=C(/C)NC
InChIInChI=1S/C11H21FN2O/c1-9(14-4)5-6-10(2)15-8-11(12)7-13-3/h5-6,11,13-14H,7-8H2,1-4H3/b9-5-,10-6+
InChIKeyCBHMUJLDURXKOD-VTBWALSUSA-N
MW216.30 g/mol
LogP1.59
Rot. Bonds7

About (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine

(2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine (PubChem CID 134406413) has the molecular formula C11H21FN2O and a molecular weight of 216.30 g/mol. Its IUPAC name is (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine.

Molecular Properties

Compound Name(2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine
PubChem CID134406413
Molecular FormulaC11H21FN2O
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name(2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine
SMILESCNCC(F)CO/C(C)=C/C=C(/C)NC
InChIInChI=1S/C11H21FN2O/c1-9(14-4)5-6-10(2)15-8-11(12)7-13-3/h5-6,11,13-14H,7-8H2,1-4H3/b9-5-,10-6+
InChIKeyCBHMUJLDURXKOD-VTBWALSUSA-N
XLogP1.59
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine?
The IUPAC name of (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine (CID 134406413) is (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine.
What is the SMILES notation for (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine?
The canonical SMILES for (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine is CNCC(F)CO/C(C)=C/C=C(/C)NC.
What is the InChIKey of (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine?
The InChIKey is CBHMUJLDURXKOD-VTBWALSUSA-N. The full InChI is InChI=1S/C11H21FN2O/c1-9(14-4)5-6-10(2)15-8-11(12)7-13-3/h5-6,11,13-14H,7-8H2,1-4H3/b9-5-,10-6+.
What are the key properties of (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine?
(2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine has a molecular weight of 216.30 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[2-fluoro-3-(methylamino)propoxy]-N-methylhexa-2,4-dien-2-amine is sourced from PubChem (CID 134406413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).