tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate

C18H24ClF2NO2 — CID 86704311

IUPACtert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1
InChIInChI=1S/C18H24ClF2NO2/c1-18(2,3)24-17(23)22-10-8-13(9-11-22)15(16(20)21)12-4-6-14(19)7-5-12/h4-7,13,15-16H,8-11H2,1-3H3
InChIKeyLEMGQADFJSWXNZ-UHFFFAOYSA-N
MW359.84 g/mol
LogP5.34
Rot. Bonds3

About tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate (PubChem CID 86704311) has the molecular formula C18H24ClF2NO2 and a molecular weight of 359.84 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate
PubChem CID86704311
Molecular FormulaC18H24ClF2NO2
Molecular Weight359.84 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1
InChIInChI=1S/C18H24ClF2NO2/c1-18(2,3)24-17(23)22-10-8-13(9-11-22)15(16(20)21)12-4-6-14(19)7-5-12/h4-7,13,15-16H,8-11H2,1-3H3
InChIKeyLEMGQADFJSWXNZ-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 49760270
tert-Butyl 4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine-1-carboxylate
CID 66713018
N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-3,3,3-trifluoro-N-methylpropanamide
CID 23723989
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
tert-Butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 49760302
Tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 58412958
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate (CID 86704311) is tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate?
The InChIKey is LEMGQADFJSWXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2NO2/c1-18(2,3)24-17(23)22-10-8-13(9-11-22)15(16(20)21)12-4-6-14(19)7-5-12/h4-7,13,15-16H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate has a molecular weight of 359.84 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86704311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).