(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine

C20H25FN2 — CID 143346610

IUPAC(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine
SMILESC#CC=C1C(=C)C(NCCC(/C=C(\C=C)CN)=C(\F)CC)=C1C
InChIInChI=1S/C20H25FN2/c1-6-9-18-14(4)20(15(18)5)23-11-10-17(19(21)8-3)12-16(7-2)13-22/h1,7,9,12,23H,2,4,8,10-11,13,22H2,3,5H3/b16-12+,18-9?,19-17+
InChIKeyZMNFLRIIGIRUBZ-JJKSXSQYSA-N
MW312.43 g/mol
LogP4.07
Rot. Bonds8

About (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine

(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine (PubChem CID 143346610) has the molecular formula C20H25FN2 and a molecular weight of 312.43 g/mol. Its IUPAC name is (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine.

Molecular Properties

Compound Name(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine
PubChem CID143346610
Molecular FormulaC20H25FN2
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine
SMILESC#CC=C1C(=C)C(NCCC(/C=C(\C=C)CN)=C(\F)CC)=C1C
InChIInChI=1S/C20H25FN2/c1-6-9-18-14(4)20(15(18)5)23-11-10-17(19(21)8-3)12-16(7-2)13-22/h1,7,9,12,23H,2,4,8,10-11,13,22H2,3,5H3/b16-12+,18-9?,19-17+
InChIKeyZMNFLRIIGIRUBZ-JJKSXSQYSA-N
XLogP4.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?
The IUPAC name of (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine (CID 143346610) is (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine.
What is the SMILES notation for (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?
The canonical SMILES for (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine is C#CC=C1C(=C)C(NCCC(/C=C(\C=C)CN)=C(\F)CC)=C1C.
What is the InChIKey of (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?
The InChIKey is ZMNFLRIIGIRUBZ-JJKSXSQYSA-N. The full InChI is InChI=1S/C20H25FN2/c1-6-9-18-14(4)20(15(18)5)23-11-10-17(19(21)8-3)12-16(7-2)13-22/h1,7,9,12,23H,2,4,8,10-11,13,22H2,3,5H3/b16-12+,18-9?,19-17+.
What are the key properties of (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?
(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine has a molecular weight of 312.43 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine is sourced from PubChem (CID 143346610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).