tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H19ClFNO2 — CID 51357117

IUPACtert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H19ClFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-6,10H,7-9H2,1-3H3
InChIKeyWKOKZJKZOXREFW-UHFFFAOYSA-N
MW311.78 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 51357117) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID51357117
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Nametert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H19ClFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-6,10H,7-9H2,1-3H3
InChIKeyWKOKZJKZOXREFW-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 54.50
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-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 51357117) is tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WKOKZJKZOXREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 311.78 g/mol, XLogP of 4.50, 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-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 51357117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).