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

C20H28FN3 — CID 142308959

IUPACethane;(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.CC
InChIInChI=1S/C18H22FN3.C2H6/c1-6-7-8-17(22(4)5)14(2)9-10-16-13-15(11-12-19)18(20-3)21-16;1-2/h6-8,11,13H,2,12H2,1,3-5H3,(H,20,21);1-2H3/b7-6-,15-11-,17-8+;
InChIKeyYSMTWQBFUBBGBV-ZFFFMGNFSA-N
MW329.46 g/mol
LogP4.01
Rot. Bonds4

About 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

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 (PubChem CID 142308959) has the molecular formula C20H28FN3 and a molecular weight of 329.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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 CID142308959
Molecular FormulaC20H28FN3
Molecular Weight329.46 g/mol
Exact Mass329.23
IUPAC Nameethane;(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.CC
InChIInChI=1S/C18H22FN3.C2H6/c1-6-7-8-17(22(4)5)14(2)9-10-16-13-15(11-12-19)18(20-3)21-16;1-2/h6-8,11,13H,2,12H2,1,3-5H3,(H,20,21);1-2H3/b7-6-,15-11-,17-8+;
InChIKeyYSMTWQBFUBBGBV-ZFFFMGNFSA-N
XLogP4.01
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 54.01
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 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 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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C#CC1=CC(=C/CF)/C(=N/C)N1)/C(=C\C=C/C)N(C)C.CC.
What is the InChIKey of 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?
The InChIKey is YSMTWQBFUBBGBV-ZFFFMGNFSA-N. The full InChI is InChI=1S/C18H22FN3.C2H6/c1-6-7-8-17(22(4)5)14(2)9-10-16-13-15(11-12-19)18(20-3)21-16;1-2/h6-8,11,13H,2,12H2,1,3-5H3,(H,20,21);1-2H3/b7-6-,15-11-,17-8+;.
What are the key properties of 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?
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 has a molecular weight of 329.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142308959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).