tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate

C18H24F3NO3 — CID 123618843

IUPACtert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C2=CCC=C(C(F)(F)F)C2)CC1
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)15(23)13-5-4-6-14(11-13)18(19,20)21/h5-6,12H,4,7-11H2,1-3H3
InChIKeySMWMGBVBYZJWKB-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate (PubChem CID 123618843) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate
PubChem CID123618843
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C2=CCC=C(C(F)(F)F)C2)CC1
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)15(23)13-5-4-6-14(11-13)18(19,20)21/h5-6,12H,4,7-11H2,1-3H3
InChIKeySMWMGBVBYZJWKB-UHFFFAOYSA-N
XLogP4.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate (CID 123618843) is tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)C2=CCC=C(C(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is SMWMGBVBYZJWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)15(23)13-5-4-6-14(11-13)18(19,20)21/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 123618843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).