tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H22F3NO2 — CID 129171788

IUPACtert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C2=C(C(F)(F)F)CC=CC=C2)CC1
InChIInChI=1S/C18H22F3NO2/c1-17(2,3)24-16(23)22-11-9-13(10-12-22)14-7-5-4-6-8-15(14)18(19,20)21/h4-7,9H,8,10-12H2,1-3H3
InChIKeyFZDLPQDTRNHTEN-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.93
Rot. Bonds1

About tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 129171788) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID129171788
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C2=C(C(F)(F)F)CC=CC=C2)CC1
InChIInChI=1S/C18H22F3NO2/c1-17(2,3)24-16(23)22-11-9-13(10-12-22)14-7-5-4-6-8-15(14)18(19,20)21/h4-7,9H,8,10-12H2,1-3H3
InChIKeyFZDLPQDTRNHTEN-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 129171788) is tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C2=C(C(F)(F)F)CC=CC=C2)CC1.
What is the InChIKey of tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FZDLPQDTRNHTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-17(2,3)24-16(23)22-11-9-13(10-12-22)14-7-5-4-6-8-15(14)18(19,20)21/h4-7,9H,8,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 129171788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).