(Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine

C17H22FN3 — CID 135244534

IUPAC(Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine
SMILESC=C(/N=C/C(F)=C(\C)N)c1cn(C)c(=C)/c1=C\C(C)=C/C
InChIInChI=1S/C17H22FN3/c1-7-11(2)8-15-14(5)21(6)10-16(15)13(4)20-9-17(18)12(3)19/h7-10H,4-5,19H2,1-3,6H3/b11-7-,15-8+,17-12-,20-9+
InChIKeyOQRPVPXAGZDRHQ-LKDDGXPCSA-N
MW287.38 g/mol
LogP2.38
Rot. Bonds4

About (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine

(Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine (PubChem CID 135244534) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine
PubChem CID135244534
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name(Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine
SMILESC=C(/N=C/C(F)=C(\C)N)c1cn(C)c(=C)/c1=C\C(C)=C/C
InChIInChI=1S/C17H22FN3/c1-7-11(2)8-15-14(5)21(6)10-16(15)13(4)20-9-17(18)12(3)19/h7-10H,4-5,19H2,1-3,6H3/b11-7-,15-8+,17-12-,20-9+
InChIKeyOQRPVPXAGZDRHQ-LKDDGXPCSA-N
XLogP2.38
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
CID 130321334
(E)-2-[2-[1-(2,3-diethyl-4-prop-1-en-2-yl-2,5-dihydropyrrol-1-yl)ethyl]penta-2,3-dienylideneamino]-5-fluorohex-1-en-1-amine
CID 130389630
(Z)-4-[(3E,4E,6Z)-3-ethylidene-6-methyl-4-prop-1-en-2-ylocta-1,4,6-trien-2-yl]imino-3-fluorobut-2-en-2-amine
CID 135244533
[(1Z,4E)-4-ethyl-6-[(4-fluorocyclohexa-1,3-dien-1-yl)-methylazaniumylidene]-3-methylidenehexa-1,4-dienyl]-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-methylideneazanium
CID 144314608
[(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite
CID 146578841
(2Z,4Z,6E,7Z)-4-(2,3-dihydropyrrol-1-yl)-6-ethylidene-9-fluoro-5-(methylideneamino)-1-methyliminoundeca-2,4,7,10-tetraen-3-amine
CID 143567329
(Z)-2-[(5Z)-4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-5-prop-2-enylidenepyrazin-2-yl]but-2-en-1-imine
CID 166864289
[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium
CID 168914377

Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine?
The IUPAC name of (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine (CID 135244534) is (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine?
The canonical SMILES for (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine is C=C(/N=C/C(F)=C(\C)N)c1cn(C)c(=C)/c1=C\C(C)=C/C.
What is the InChIKey of (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine?
The InChIKey is OQRPVPXAGZDRHQ-LKDDGXPCSA-N. The full InChI is InChI=1S/C17H22FN3/c1-7-11(2)8-15-14(5)21(6)10-16(15)13(4)20-9-17(18)12(3)19/h7-10H,4-5,19H2,1-3,6H3/b11-7-,15-8+,17-12-,20-9+.
What are the key properties of (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine?
(Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine has a molecular weight of 287.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[1-[(4Z)-1-methyl-4-[(Z)-2-methylbut-2-enylidene]-5-methylidenepyrrol-3-yl]ethenylimino]but-2-en-2-amine is sourced from PubChem (CID 135244534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).