ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate

C25H36F3NO2 — CID 167106669

IUPACethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H36F3NO2/c1-6-31-23(30)29-14-7-8-19(13-15-29)20(16-18(2)3)17-24(4,5)21-9-11-22(12-10-21)25(26,27)28/h9-12,16,19-20H,6-8,13-15,17H2,1-5H3
InChIKeyFWFFNMTYAYZTPS-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.21
Rot. Bonds6

About ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate

ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate (PubChem CID 167106669) has the molecular formula C25H36F3NO2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate
PubChem CID167106669
Molecular FormulaC25H36F3NO2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Nameethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H36F3NO2/c1-6-31-23(30)29-14-7-8-19(13-15-29)20(16-18(2)3)17-24(4,5)21-9-11-22(12-10-21)25(26,27)28/h9-12,16,19-20H,6-8,13-15,17H2,1-5H3
InChIKeyFWFFNMTYAYZTPS-UHFFFAOYSA-N
XLogP7.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate (CID 167106669) is ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate?
The InChIKey is FWFFNMTYAYZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3NO2/c1-6-31-23(30)29-14-7-8-19(13-15-29)20(16-18(2)3)17-24(4,5)21-9-11-22(12-10-21)25(26,27)28/h9-12,16,19-20H,6-8,13-15,17H2,1-5H3.
What are the key properties of ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate?
ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]azepane-1-carboxylate is sourced from PubChem (CID 167106669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).