(E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile

C25H29F3N2O2 — CID 145298713

IUPAC(E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile
SMILESCNC1(C/C(C2=CCCCC2)=C(/C#N)C=O)CCc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C25H29F3N2O2/c1-30-24(15-22(20(16-29)17-31)18-6-3-2-4-7-18)12-10-19-14-21(8-9-23(19)24)32-13-5-11-25(26,27)28/h6,8-9,14,17,30H,2-5,7,10-13,15H2,1H3/b22-20+
InChIKeyYAWUJLNYMUPZMI-LSDHQDQOSA-N
MW446.51 g/mol
LogP5.68
Rot. Bonds9

About (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile

(E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile (PubChem CID 145298713) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile
PubChem CID145298713
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name(E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile
SMILESCNC1(C/C(C2=CCCCC2)=C(/C#N)C=O)CCc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C25H29F3N2O2/c1-30-24(15-22(20(16-29)17-31)18-6-3-2-4-7-18)12-10-19-14-21(8-9-23(19)24)32-13-5-11-25(26,27)28/h6,8-9,14,17,30H,2-5,7,10-13,15H2,1H3/b22-20+
InChIKeyYAWUJLNYMUPZMI-LSDHQDQOSA-N
XLogP5.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile?
The IUPAC name of (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile (CID 145298713) is (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile.
What is the SMILES notation for (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile?
The canonical SMILES for (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile is CNC1(C/C(C2=CCCCC2)=C(/C#N)C=O)CCc2cc(OCCCC(F)(F)F)ccc21.
What is the InChIKey of (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile?
The InChIKey is YAWUJLNYMUPZMI-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-30-24(15-22(20(16-29)17-31)18-6-3-2-4-7-18)12-10-19-14-21(8-9-23(19)24)32-13-5-11-25(26,27)28/h6,8-9,14,17,30H,2-5,7,10-13,15H2,1H3/b22-20+.
What are the key properties of (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile?
(E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile has a molecular weight of 446.51 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexen-1-yl)-2-formyl-4-[1-(methylamino)-5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-yl]but-2-enenitrile is sourced from PubChem (CID 145298713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).