tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H19BrF3NO2 — CID 71259576

IUPACtert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C17H19BrF3NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-10-12(17(19,20)21)4-5-14(13)18/h4-6,10H,7-9H2,1-3H3
InChIKeyKFYQPWFZURPIDJ-UHFFFAOYSA-N
MW406.24 g/mol
LogP5.49
Rot. Bonds1

About tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71259576) has the molecular formula C17H19BrF3NO2 and a molecular weight of 406.24 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71259576
Molecular FormulaC17H19BrF3NO2
Molecular Weight406.24 g/mol
Exact Mass405.06
IUPAC Nametert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C17H19BrF3NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-10-12(17(19,20)21)4-5-14(13)18/h4-6,10H,7-9H2,1-3H3
InChIKeyKFYQPWFZURPIDJ-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.24
LogP ≤ 55.49
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-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71259576) is tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KFYQPWFZURPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-10-12(17(19,20)21)4-5-14(13)18/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 406.24 g/mol, XLogP of 5.49, 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-bromo-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71259576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).