formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene

C21H37F3N2O5 — CID 143857174

IUPACformaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene
SMILESC=O.CC/C=C\C(=C/CC)C(F)(F)F.CNC1=C(/C=C/C(O)NCCO)COC1.CO
InChIInChI=1S/C10H18N2O3.C9H13F3.CH4O.CH2O/c1-11-9-7-15-6-8(9)2-3-10(14)12-4-5-13;1-3-5-7-8(6-4-2)9(10,11)12;2*1-2/h2-3,10-14H,4-7H2,1H3;5-7H,3-4H2,1-2H3;2H,1H3;1H2/b3-2+;7-5-,8-6+;;
InChIKeyYGQTZVYNLZVSJI-WXIBRRKKSA-N
MW454.53 g/mol
LogP2.22
Rot. Bonds9

About formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene

formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene (PubChem CID 143857174) has the molecular formula C21H37F3N2O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene.

Molecular Properties

Compound Nameformaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene
PubChem CID143857174
Molecular FormulaC21H37F3N2O5
Molecular Weight454.53 g/mol
Exact Mass454.27
IUPAC Nameformaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene
SMILESC=O.CC/C=C\C(=C/CC)C(F)(F)F.CNC1=C(/C=C/C(O)NCCO)COC1.CO
InChIInChI=1S/C10H18N2O3.C9H13F3.CH4O.CH2O/c1-11-9-7-15-6-8(9)2-3-10(14)12-4-5-13;1-3-5-7-8(6-4-2)9(10,11)12;2*1-2/h2-3,10-14H,4-7H2,1H3;5-7H,3-4H2,1-2H3;2H,1H3;1H2/b3-2+;7-5-,8-6+;;
InChIKeyYGQTZVYNLZVSJI-WXIBRRKKSA-N
XLogP2.22
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene?
The IUPAC name of formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene (CID 143857174) is formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene.
What is the SMILES notation for formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene?
The canonical SMILES for formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene is C=O.CC/C=C\C(=C/CC)C(F)(F)F.CNC1=C(/C=C/C(O)NCCO)COC1.CO.
What is the InChIKey of formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene?
The InChIKey is YGQTZVYNLZVSJI-WXIBRRKKSA-N. The full InChI is InChI=1S/C10H18N2O3.C9H13F3.CH4O.CH2O/c1-11-9-7-15-6-8(9)2-3-10(14)12-4-5-13;1-3-5-7-8(6-4-2)9(10,11)12;2*1-2/h2-3,10-14H,4-7H2,1H3;5-7H,3-4H2,1-2H3;2H,1H3;1H2/b3-2+;7-5-,8-6+;;.
What are the key properties of formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene?
formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene has a molecular weight of 454.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(E)-1-(2-hydroxyethylamino)-3-[4-(methylamino)-2,5-dihydrofuran-3-yl]prop-2-en-1-ol;methanol;(3E,5Z)-4-(trifluoromethyl)octa-3,5-diene is sourced from PubChem (CID 143857174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).