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

C17H19ClF3NO2 — CID 118483508

IUPACtert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C17H19ClF3NO2/c1-16(2,3)24-15(23)22-9-7-11(8-10-22)12-5-4-6-13(18)14(12)17(19,20)21/h4-7H,8-10H2,1-3H3
InChIKeyQXHIPNJGHAXZOQ-UHFFFAOYSA-N
MW361.79 g/mol
LogP5.38
Rot. Bonds1

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

tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118483508) has the molecular formula C17H19ClF3NO2 and a molecular weight of 361.79 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118483508
Molecular FormulaC17H19ClF3NO2
Molecular Weight361.79 g/mol
Exact Mass361.11
IUPAC Nametert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C17H19ClF3NO2/c1-16(2,3)24-15(23)22-9-7-11(8-10-22)12-5-4-6-13(18)14(12)17(19,20)21/h4-7H,8-10H2,1-3H3
InChIKeyQXHIPNJGHAXZOQ-UHFFFAOYSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.79
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118483508) is tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(Cl)c2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QXHIPNJGHAXZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO2/c1-16(2,3)24-15(23)22-9-7-11(8-10-22)12-5-4-6-13(18)14(12)17(19,20)21/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 361.79 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118483508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).