2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine

C23H32F2N2 — CID 90126499

IUPAC2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine
SMILESC=C/C=C(F)\C=C/C(C)C(=C)C(NC1CCCCC1N)C1C=CC(F)=CC1
InChIInChI=1S/C23H32F2N2/c1-4-7-19(24)13-10-16(2)17(3)23(18-11-14-20(25)15-12-18)27-22-9-6-5-8-21(22)26/h4,7,10-11,13-16,18,21-23,27H,1,3,5-6,8-9,12,26H2,2H3/b13-10-,19-7+
InChIKeyFVYZHVQWGVTETO-SQJRWTEPSA-N
MW374.52 g/mol
LogP5.43
Rot. Bonds8

About 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine

2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine (PubChem CID 90126499) has the molecular formula C23H32F2N2 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine
PubChem CID90126499
Molecular FormulaC23H32F2N2
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine
SMILESC=C/C=C(F)\C=C/C(C)C(=C)C(NC1CCCCC1N)C1C=CC(F)=CC1
InChIInChI=1S/C23H32F2N2/c1-4-7-19(24)13-10-16(2)17(3)23(18-11-14-20(25)15-12-18)27-22-9-6-5-8-21(22)26/h4,7,10-11,13-16,18,21-23,27H,1,3,5-6,8-9,12,26H2,2H3/b13-10-,19-7+
InChIKeyFVYZHVQWGVTETO-SQJRWTEPSA-N
XLogP5.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine (CID 90126499) is 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine is C=C/C=C(F)\C=C/C(C)C(=C)C(NC1CCCCC1N)C1C=CC(F)=CC1.
What is the InChIKey of 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine?
The InChIKey is FVYZHVQWGVTETO-SQJRWTEPSA-N. The full InChI is InChI=1S/C23H32F2N2/c1-4-7-19(24)13-10-16(2)17(3)23(18-11-14-20(25)15-12-18)27-22-9-6-5-8-21(22)26/h4,7,10-11,13-16,18,21-23,27H,1,3,5-6,8-9,12,26H2,2H3/b13-10-,19-7+.
What are the key properties of 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine?
2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine has a molecular weight of 374.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 90126499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).