(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine

C17H23FN2 — CID 130336733

IUPAC(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine
SMILESCC(=C(/C=C(/C)\C=C)C(=C)C(=N/C=C(\C(=C)N)/F)C)C
InChIInChI=1S/C17H23FN2/c1-8-12(4)9-16(11(2)3)13(5)15(7)20-10-17(18)14(6)19/h8-10H,1,5-6,19H2,2-4,7H3/b12-9-,17-10+,20-15?
InChIKeyCVYQTGAUDKHBLB-KXQWDDAGSA-N
MW274.38 g/mol
LogP4.90
Rot. Bonds6

About (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine

(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine (PubChem CID 130336733) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine
PubChem CID130336733
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine
SMILESCC(=C(/C=C(/C)\C=C)C(=C)C(=N/C=C(\C(=C)N)/F)C)C
InChIInChI=1S/C17H23FN2/c1-8-12(4)9-16(11(2)3)13(5)15(7)20-10-17(18)14(6)19/h8-10H,1,5-6,19H2,2-4,7H3/b12-9-,17-10+,20-15?
InChIKeyCVYQTGAUDKHBLB-KXQWDDAGSA-N
XLogP4.90
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity539

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine with MolForge

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Related Compounds

1-[(7E)-7-fluoro-6-methylidene-5H-azocin-2-yl]ethanimine
CID 90725446
(Z,4Z)-4-[6-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-2-methylidene-3-pyridinylidene]but-2-en-1-amine
CID 121321882
(4Z,8Z)-11,11-difluoro-N-(2-iminopropyl)-3,6,7,10-tetramethylidenedodeca-4,8-dien-2-imine
CID 123445499
5-ethenyl-9-fluoro-2-methyl-10-N-methylidene-3-penta-1,3,4-trienyl-4-prop-1-enylideneundeca-2,5,8,10-tetraene-1,10-diimine
CID 123938860
N-ethenyl-6-ethenylimino-10-fluoro-7,9-dimethylundeca-1,3,8-trien-3-amine
CID 130243064
2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine
CID 130341015
(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine
CID 134380590
(1E,3E)-N-[3-[[(E)-4-ethenylhex-4-en-3-ylidene]amino]prop-1-en-2-yl]-4-fluorohexa-1,3,5-trien-1-amine
CID 135161473
(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
(2Z)-1-[5-(6-fluoro-2,3-dihydropyridin-5-yl)-3-methylpyrrol-2-ylidene]-N,3-dimethylpenta-2,4-dien-2-amine
CID 143253059

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine?
The IUPAC name of (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine (CID 130336733) is (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine?
The canonical SMILES for (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine is CC(=C(/C=C(/C)\C=C)C(=C)C(=N/C=C(\C(=C)N)/F)C)C.
What is the InChIKey of (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine?
The InChIKey is CVYQTGAUDKHBLB-KXQWDDAGSA-N. The full InChI is InChI=1S/C17H23FN2/c1-8-12(4)9-16(11(2)3)13(5)15(7)20-10-17(18)14(6)19/h8-10H,1,5-6,19H2,2-4,7H3/b12-9-,17-10+,20-15?.
What are the key properties of (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine?
(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine has a molecular weight of 274.38 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine is sourced from PubChem (CID 130336733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).