(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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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).