tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate

C16H19ClF4N2O2 — CID 178042227

IUPACtert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(F)(F)F)cc(Cl)n2)C(F)C1
InChIInChI=1S/C16H19ClF4N2O2/c1-15(2,3)25-14(24)23-5-4-10(11(18)8-23)12-6-9(16(19,20)21)7-13(17)22-12/h6-7,10-11H,4-5,8H2,1-3H3
InChIKeyLPCTWEKWWPSQIO-UHFFFAOYSA-N
MW382.79 g/mol
LogP4.82
Rot. Bonds1

About tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 178042227) has the molecular formula C16H19ClF4N2O2 and a molecular weight of 382.79 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
PubChem CID178042227
Molecular FormulaC16H19ClF4N2O2
Molecular Weight382.79 g/mol
Exact Mass382.11
IUPAC Nametert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(F)(F)F)cc(Cl)n2)C(F)C1
InChIInChI=1S/C16H19ClF4N2O2/c1-15(2,3)25-14(24)23-5-4-10(11(18)8-23)12-6-9(16(19,20)21)7-13(17)22-12/h6-7,10-11H,4-5,8H2,1-3H3
InChIKeyLPCTWEKWWPSQIO-UHFFFAOYSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
CID 178042373
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate (CID 178042227) is tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(C(F)(F)F)cc(Cl)n2)C(F)C1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is LPCTWEKWWPSQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF4N2O2/c1-15(2,3)25-14(24)23-5-4-10(11(18)8-23)12-6-9(16(19,20)21)7-13(17)22-12/h6-7,10-11H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 382.79 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178042227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).