(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine

C8H13F3N2O — CID 138702838

IUPAC(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine
SMILESCC/C(N)=C/C=C(\N)OCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-2-6(12)3-4-7(13)14-5-8(9,10)11/h3-4H,2,5,12-13H2,1H3/b6-3-,7-4+
InChIKeyAECGIVIWUXZPQA-UCZKPGLMSA-N
MW210.20 g/mol
LogP1.62
Rot. Bonds4

About (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine

(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine (PubChem CID 138702838) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine
PubChem CID138702838
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine
SMILESCC/C(N)=C/C=C(\N)OCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-2-6(12)3-4-7(13)14-5-8(9,10)11/h3-4H,2,5,12-13H2,1H3/b6-3-,7-4+
InChIKeyAECGIVIWUXZPQA-UCZKPGLMSA-N
XLogP1.62
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.62
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 (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine (CID 138702838) is (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine is CC/C(N)=C/C=C(\N)OCC(F)(F)F.
What is the InChIKey of (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine?
The InChIKey is AECGIVIWUXZPQA-UCZKPGLMSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-2-6(12)3-4-7(13)14-5-8(9,10)11/h3-4H,2,5,12-13H2,1H3/b6-3-,7-4+.
What are the key properties of (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine?
(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine has a molecular weight of 210.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 138702838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).