tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H19F4NO2 — CID 58808101

IUPACtert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F4NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)12-4-5-14(18)13(10-12)17(19,20)21/h4-6,10H,7-9H2,1-3H3
InChIKeyHPIPMDOSUZJDNZ-UHFFFAOYSA-N
MW345.34 g/mol
LogP4.87
Rot. Bonds1

About tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58808101) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58808101
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Nametert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F4NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)12-4-5-14(18)13(10-12)17(19,20)21/h4-6,10H,7-9H2,1-3H3
InChIKeyHPIPMDOSUZJDNZ-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58808101) is tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HPIPMDOSUZJDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)12-4-5-14(18)13(10-12)17(19,20)21/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58808101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).