ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C17H19F6NO2 — CID 87929233

IUPACethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F6NO2/c1-2-26-15(25)12-3-5-24(6-4-12)10-11-7-13(16(18,19)20)9-14(8-11)17(21,22)23/h7-9,12H,2-6,10H2,1H3
InChIKeyRLTCPGONAGAGNZ-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.50
Rot. Bonds4

About ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 87929233) has the molecular formula C17H19F6NO2 and a molecular weight of 383.33 g/mol. Its IUPAC name is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID87929233
Molecular FormulaC17H19F6NO2
Molecular Weight383.33 g/mol
Exact Mass383.13
IUPAC Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F6NO2/c1-2-26-15(25)12-3-5-24(6-4-12)10-11-7-13(16(18,19)20)9-14(8-11)17(21,22)23/h7-9,12H,2-6,10H2,1H3
InChIKeyRLTCPGONAGAGNZ-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789
ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 87929233) is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is RLTCPGONAGAGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO2/c1-2-26-15(25)12-3-5-24(6-4-12)10-11-7-13(16(18,19)20)9-14(8-11)17(21,22)23/h7-9,12H,2-6,10H2,1H3.
What are the key properties of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 87929233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).