(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine

C18H22FN3 — CID 142308960

IUPAC(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine
SMILESC=C(C#CC1=CC(=C/CF)/C(=N/C)N1)/C(=C\C=C/C)N(C)C
InChIInChI=1S/C18H22FN3/c1-6-7-8-17(22(4)5)14(2)9-10-16-13-15(11-12-19)18(20-3)21-16/h6-8,11,13H,2,12H2,1,3-5H3,(H,20,21)/b7-6-,15-11-,17-8+
InChIKeySULKSUPLQMXVJI-ZHIJPHNGSA-N
MW299.39 g/mol
LogP2.98
Rot. Bonds4

About (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine

(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine (PubChem CID 142308960) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine.

Molecular Properties

Compound Name(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine
PubChem CID142308960
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine
SMILESC=C(C#CC1=CC(=C/CF)/C(=N/C)N1)/C(=C\C=C/C)N(C)C
InChIInChI=1S/C18H22FN3/c1-6-7-8-17(22(4)5)14(2)9-10-16-13-15(11-12-19)18(20-3)21-16/h6-8,11,13H,2,12H2,1,3-5H3,(H,20,21)/b7-6-,15-11-,17-8+
InChIKeySULKSUPLQMXVJI-ZHIJPHNGSA-N
XLogP2.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine with MolForge

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Related Compounds

(2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine
CID 142308904
6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 155197799
(3Z,5E)-8-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N-(2-fluoroethyl)-N,6-dimethylocta-1,3,5-trien-7-yn-2-amine
CID 155197822
(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine
CID 155197853
(3Z)-N-(fluoromethyl)-1,5-dimethyl-3-propylidenepyrrol-2-imine
CID 173750636
(2E,4Z)-8-[(4Z)-5-(fluoromethylimino)-4-propylidene-1H-pyrrol-2-yl]-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine
CID 173891217
ethane;(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine
CID 142308959

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine?
The IUPAC name of (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine (CID 142308960) is (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine.
What is the SMILES notation for (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine?
The canonical SMILES for (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine is C=C(C#CC1=CC(=C/CF)/C(=N/C)N1)/C(=C\C=C/C)N(C)C.
What is the InChIKey of (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine?
The InChIKey is SULKSUPLQMXVJI-ZHIJPHNGSA-N. The full InChI is InChI=1S/C18H22FN3/c1-6-7-8-17(22(4)5)14(2)9-10-16-13-15(11-12-19)18(20-3)21-16/h6-8,11,13H,2,12H2,1,3-5H3,(H,20,21)/b7-6-,15-11-,17-8+.
What are the key properties of (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine?
(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine has a molecular weight of 299.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine is sourced from PubChem (CID 142308960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).