(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine

C23H33F4N3 — CID 129089637

IUPAC(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine
SMILESC=C(/C=C/C(=C/C=C(\CCC)C(F)(F)F)CN)NC(C)C(/C=C(\N)F)=C/C(C)=C\C
InChIInChI=1S/C23H33F4N3/c1-6-8-21(23(25,26)27)12-11-19(15-28)10-9-17(4)30-18(5)20(14-22(24)29)13-16(3)7-2/h7,9-14,18,30H,4,6,8,15,28-29H2,1-3,5H3/b10-9+,16-7-,19-11-,20-13+,21-12+,22-14-
InChIKeyGKTGCMHTGLOWQZ-PUERWAHQSA-N
MW427.53 g/mol
LogP5.87
Rot. Bonds11

About (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine

(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine (PubChem CID 129089637) has the molecular formula C23H33F4N3 and a molecular weight of 427.53 g/mol. Its IUPAC name is (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine.

Molecular Properties

Compound Name(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine
PubChem CID129089637
Molecular FormulaC23H33F4N3
Molecular Weight427.53 g/mol
Exact Mass427.26
IUPAC Name(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine
SMILESC=C(/C=C/C(=C/C=C(\CCC)C(F)(F)F)CN)NC(C)C(/C=C(\N)F)=C/C(C)=C\C
InChIInChI=1S/C23H33F4N3/c1-6-8-21(23(25,26)27)12-11-19(15-28)10-9-17(4)30-18(5)20(14-22(24)29)13-16(3)7-2/h7,9-14,18,30H,4,6,8,15,28-29H2,1-3,5H3/b10-9+,16-7-,19-11-,20-13+,21-12+,22-14-
InChIKeyGKTGCMHTGLOWQZ-PUERWAHQSA-N
XLogP5.87
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine?
The IUPAC name of (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine (CID 129089637) is (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine.
What is the SMILES notation for (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine?
The canonical SMILES for (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine is C=C(/C=C/C(=C/C=C(\CCC)C(F)(F)F)CN)NC(C)C(/C=C(\N)F)=C/C(C)=C\C.
What is the InChIKey of (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine?
The InChIKey is GKTGCMHTGLOWQZ-PUERWAHQSA-N. The full InChI is InChI=1S/C23H33F4N3/c1-6-8-21(23(25,26)27)12-11-19(15-28)10-9-17(4)30-18(5)20(14-22(24)29)13-16(3)7-2/h7,9-14,18,30H,4,6,8,15,28-29H2,1-3,5H3/b10-9+,16-7-,19-11-,20-13+,21-12+,22-14-.
What are the key properties of (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine?
(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine has a molecular weight of 427.53 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine is sourced from PubChem (CID 129089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).