(1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine

C20H30F2N2 — CID 146385537

IUPAC(1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine
SMILESC=C(/C(F)=C\N(C)F)/C(N/C=C/C)=C(CC(C)C)\C(/C=C\C)=C\C
InChIInChI=1S/C20H30F2N2/c1-8-11-17(10-3)18(13-15(4)5)20(23-12-9-2)16(6)19(21)14-24(7)22/h8-12,14-15,23H,6,13H2,1-5,7H3/b11-8-,12-9+,17-10+,19-14+,20-18+
InChIKeyAATJRCKLKKTEDO-KJOMJUEOSA-N
MW336.47 g/mol
LogP6.12
Rot. Bonds9

About (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine

(1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine (PubChem CID 146385537) has the molecular formula C20H30F2N2 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine
PubChem CID146385537
Molecular FormulaC20H30F2N2
Molecular Weight336.47 g/mol
Exact Mass336.24
IUPAC Name(1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine
SMILESC=C(/C(F)=C\N(C)F)/C(N/C=C/C)=C(CC(C)C)\C(/C=C\C)=C\C
InChIInChI=1S/C20H30F2N2/c1-8-11-17(10-3)18(13-15(4)5)20(23-12-9-2)16(6)19(21)14-24(7)22/h8-12,14-15,23H,6,13H2,1-5,7H3/b11-8-,12-9+,17-10+,19-14+,20-18+
InChIKeyAATJRCKLKKTEDO-KJOMJUEOSA-N
XLogP6.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine?
The IUPAC name of (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine (CID 146385537) is (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine.
What is the SMILES notation for (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine?
The canonical SMILES for (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine is C=C(/C(F)=C\N(C)F)/C(N/C=C/C)=C(CC(C)C)\C(/C=C\C)=C\C.
What is the InChIKey of (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine?
The InChIKey is AATJRCKLKKTEDO-KJOMJUEOSA-N. The full InChI is InChI=1S/C20H30F2N2/c1-8-11-17(10-3)18(13-15(4)5)20(23-12-9-2)16(6)19(21)14-24(7)22/h8-12,14-15,23H,6,13H2,1-5,7H3/b11-8-,12-9+,17-10+,19-14+,20-18+.
What are the key properties of (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine?
(1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine has a molecular weight of 336.47 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E,7Z)-6-ethylidene-1-N,2-difluoro-1-N-methyl-3-methylidene-5-(2-methylpropyl)-4-N-[(E)-prop-1-enyl]nona-1,4,7-triene-1,4-diamine is sourced from PubChem (CID 146385537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).