ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

C21H23F2NO3 — CID 2724435

IUPACethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F2NO3/c1-2-27-20(25)24-13-11-17(12-14-24)21(26,15-3-7-18(22)8-4-15)16-5-9-19(23)10-6-16/h3-10,17,26H,2,11-14H2,1H3
InChIKeyKBJAFKDSDBUFMU-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.07
Rot. Bonds4

About ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 2724435) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID2724435
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F2NO3/c1-2-27-20(25)24-13-11-17(12-14-24)21(26,15-3-7-18(22)8-4-15)16-5-9-19(23)10-6-16/h3-10,17,26H,2,11-14H2,1H3
InChIKeyKBJAFKDSDBUFMU-UHFFFAOYSA-N
XLogP4.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 2724435) is ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is KBJAFKDSDBUFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-2-27-20(25)24-13-11-17(12-14-24)21(26,15-3-7-18(22)8-4-15)16-5-9-19(23)10-6-16/h3-10,17,26H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 2724435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).