ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate

C21H22F3NO3 — CID 172543076

IUPACethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3NO3/c1-2-27-20(26)15-11-13-25(14-12-15)18-5-3-4-6-19(18)28-17-9-7-16(8-10-17)21(22,23)24/h3-10,15H,2,11-14H2,1H3
InChIKeyYRAJZYCZDBETBZ-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.28
Rot. Bonds5

About ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate (PubChem CID 172543076) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
PubChem CID172543076
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Nameethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3NO3/c1-2-27-20(26)15-11-13-25(14-12-15)18-5-3-4-6-19(18)28-17-9-7-16(8-10-17)21(22,23)24/h3-10,15H,2,11-14H2,1H3
InChIKeyYRAJZYCZDBETBZ-UHFFFAOYSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate
CID 167106709
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
CID 169354870
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
CID 168606075

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate (CID 172543076) is ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate?
The InChIKey is YRAJZYCZDBETBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-2-27-20(26)15-11-13-25(14-12-15)18-5-3-4-6-19(18)28-17-9-7-16(8-10-17)21(22,23)24/h3-10,15H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 172543076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).