(2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile

C18H23F2N3O — CID 142423707

IUPAC(2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
SMILESC=C/C(N)=C(NC1CCOCC1(F)F)\C(=C\C(C#N)=C/C)C(=C)C
InChIInChI=1S/C18H23F2N3O/c1-5-13(10-21)9-14(12(3)4)17(15(22)6-2)23-16-7-8-24-11-18(16,19)20/h5-6,9,16,23H,2-3,7-8,11,22H2,1,4H3/b13-5+,14-9+,17-15-
InChIKeyFAEWJQXTYCJJEC-KLWCJAJQSA-N
MW335.40 g/mol
LogP3.33
Rot. Bonds6

About (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile

(2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile (PubChem CID 142423707) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile.

Molecular Properties

Compound Name(2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
PubChem CID142423707
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
SMILESC=C/C(N)=C(NC1CCOCC1(F)F)\C(=C\C(C#N)=C/C)C(=C)C
InChIInChI=1S/C18H23F2N3O/c1-5-13(10-21)9-14(12(3)4)17(15(22)6-2)23-16-7-8-24-11-18(16,19)20/h5-6,9,16,23H,2-3,7-8,11,22H2,1,4H3/b13-5+,14-9+,17-15-
InChIKeyFAEWJQXTYCJJEC-KLWCJAJQSA-N
XLogP3.33
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile with MolForge

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Related Compounds

(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
CID 142423688
2-(Cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile
CID 142463411
(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 162571242
5-Ethyl-2-(oxan-4-ylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 164034888
N-[(3E,5E)-5-ethyl-3-methylocta-3,5-dien-4-yl]oxan-4-amine
CID 142373684

Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
The IUPAC name of (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile (CID 142423707) is (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile.
What is the SMILES notation for (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
The canonical SMILES for (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile is C=C/C(N)=C(NC1CCOCC1(F)F)\C(=C\C(C#N)=C/C)C(=C)C.
What is the InChIKey of (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
The InChIKey is FAEWJQXTYCJJEC-KLWCJAJQSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-5-13(10-21)9-14(12(3)4)17(15(22)6-2)23-16-7-8-24-11-18(16,19)20/h5-6,9,16,23H,2-3,7-8,11,22H2,1,4H3/b13-5+,14-9+,17-15-.
What are the key properties of (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
(2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile has a molecular weight of 335.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-4-prop-1-en-2-ylocta-3,5,7-trienenitrile is sourced from PubChem (CID 142423707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).