tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate

C22H24Cl2FNO3 — CID 146380612

IUPACtert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(-c3ccc(Cl)cc3)c2F)CC1
InChIInChI=1S/C22H24Cl2FNO3/c1-22(2,3)29-21(27)26-12-10-16(11-13-26)28-18-9-8-17(24)19(20(18)25)14-4-6-15(23)7-5-14/h4-9,16H,10-13H2,1-3H3
InChIKeyWSMSRFBGYMOODR-UHFFFAOYSA-N
MW440.34 g/mol
LogP6.58
Rot. Bonds3

About tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 146380612) has the molecular formula C22H24Cl2FNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate
PubChem CID146380612
Molecular FormulaC22H24Cl2FNO3
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Nametert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(-c3ccc(Cl)cc3)c2F)CC1
InChIInChI=1S/C22H24Cl2FNO3/c1-22(2,3)29-21(27)26-12-10-16(11-13-26)28-18-9-8-17(24)19(20(18)25)14-4-6-15(23)7-5-14/h4-9,16H,10-13H2,1-3H3
InChIKeyWSMSRFBGYMOODR-UHFFFAOYSA-N
XLogP6.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate (CID 146380612) is tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(-c3ccc(Cl)cc3)c2F)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is WSMSRFBGYMOODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FNO3/c1-22(2,3)29-21(27)26-12-10-16(11-13-26)28-18-9-8-17(24)19(20(18)25)14-4-6-15(23)7-5-14/h4-9,16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 146380612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).