(2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine

C21H25F3N2 — CID 134377447

IUPAC(2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine
SMILESC#C/C(F)=C(/CF)C(=C)NC/C=C/C(F)=C(\C=C/C)N/C(=C\C)C1CC1
InChIInChI=1S/C21H25F3N2/c1-5-9-21(26-20(7-3)16-11-12-16)19(24)10-8-13-25-15(4)17(14-22)18(23)6-2/h2,5,7-10,16,25-26H,4,11-14H2,1,3H3/b9-5-,10-8+,18-17+,20-7-,21-19-
InChIKeyJTLAZEFRNRYKOV-HBSTULCUSA-N
MW362.44 g/mol
LogP5.13
Rot. Bonds10

About (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine

(2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine (PubChem CID 134377447) has the molecular formula C21H25F3N2 and a molecular weight of 362.44 g/mol. Its IUPAC name is (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine.

Molecular Properties

Compound Name(2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine
PubChem CID134377447
Molecular FormulaC21H25F3N2
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC Name(2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine
SMILESC#C/C(F)=C(/CF)C(=C)NC/C=C/C(F)=C(\C=C/C)N/C(=C\C)C1CC1
InChIInChI=1S/C21H25F3N2/c1-5-9-21(26-20(7-3)16-11-12-16)19(24)10-8-13-25-15(4)17(14-22)18(23)6-2/h2,5,7-10,16,25-26H,4,11-14H2,1,3H3/b9-5-,10-8+,18-17+,20-7-,21-19-
InChIKeyJTLAZEFRNRYKOV-HBSTULCUSA-N
XLogP5.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine?
The IUPAC name of (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine (CID 134377447) is (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine.
What is the SMILES notation for (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine?
The canonical SMILES for (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine is C#C/C(F)=C(/CF)C(=C)NC/C=C/C(F)=C(\C=C/C)N/C(=C\C)C1CC1.
What is the InChIKey of (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine?
The InChIKey is JTLAZEFRNRYKOV-HBSTULCUSA-N. The full InChI is InChI=1S/C21H25F3N2/c1-5-9-21(26-20(7-3)16-11-12-16)19(24)10-8-13-25-15(4)17(14-22)18(23)6-2/h2,5,7-10,16,25-26H,4,11-14H2,1,3H3/b9-5-,10-8+,18-17+,20-7-,21-19-.
What are the key properties of (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine?
(2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine has a molecular weight of 362.44 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-5-N-[(Z)-1-cyclopropylprop-1-enyl]-4-fluoro-1-N-[(3Z)-4-fluoro-3-(fluoromethyl)hexa-1,3-dien-5-yn-2-yl]octa-2,4,6-triene-1,5-diamine is sourced from PubChem (CID 134377447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).