tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate

C23H27ClFNO2 — CID 67126546

IUPACtert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cc2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClFNO2/c1-22(2,3)28-21(27)26-14-12-23(25,13-15-26)16-18-6-4-5-7-20(18)17-8-10-19(24)11-9-17/h4-11H,12-16H2,1-3H3
InChIKeyXXTWVBDGRRQNQV-UHFFFAOYSA-N
MW403.93 g/mol
LogP6.29
Rot. Bonds3

About tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 67126546) has the molecular formula C23H27ClFNO2 and a molecular weight of 403.93 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID67126546
Molecular FormulaC23H27ClFNO2
Molecular Weight403.93 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cc2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClFNO2/c1-22(2,3)28-21(27)26-14-12-23(25,13-15-26)16-18-6-4-5-7-20(18)17-8-10-19(24)11-9-17/h4-11H,12-16H2,1-3H3
InChIKeyXXTWVBDGRRQNQV-UHFFFAOYSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
4-[2-(4-Chloro-phenyl)-5,5-dimethyl-cyclohex-1-enylmethyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 67226004
tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952662
Tert-butyl 4-(1-fluoro-2,2-diphenylethenyl)piperidine-1-carboxylate
CID 138979317
Tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882808
tert-butyl 2-[(E)-2-(4-chlorophenyl)-1-fluoro-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 177852528
Tert-butyl 2-[2,2-bis(4-chlorophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852531
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate
CID 18715652
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate (CID 67126546) is tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(Cc2ccccc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is XXTWVBDGRRQNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO2/c1-22(2,3)28-21(27)26-14-12-23(25,13-15-26)16-18-6-4-5-7-20(18)17-8-10-19(24)11-9-17/h4-11H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 403.93 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67126546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).