[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate

C15H15F3N2O2 — CID 150200523

IUPAC[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
SMILESN#Cc1cc(COC(=O)N2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)13-7-11(9-19)6-12(8-13)10-22-14(21)20-4-2-1-3-5-20/h6-8H,1-5,10H2
InChIKeyFPJMYJMLWJILDX-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.70
Rot. Bonds2

About [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate

[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate (PubChem CID 150200523) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
PubChem CID150200523
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
SMILESN#Cc1cc(COC(=O)N2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)13-7-11(9-19)6-12(8-13)10-22-14(21)20-4-2-1-3-5-20/h6-8H,1-5,10H2
InChIKeyFPJMYJMLWJILDX-UHFFFAOYSA-N
XLogP3.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720623
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
CID 138616791
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725
[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 86346115
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340
benzyl piperidine-1-carboxylate
CID 158057698
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
2,2,2-trifluoroethyl azepane-1-carboxylate
CID 65168312
(4-aminophenyl)methyl piperidine-1-carboxylate
CID 67586124
benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956680
[3-chloro-4-(trifluoromethoxy)phenyl]methyl piperidine-1-carboxylate
CID 66720549

Frequently Asked Questions

What is the IUPAC name of [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The IUPAC name of [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate (CID 150200523) is [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The canonical SMILES for [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate is N#Cc1cc(COC(=O)N2CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The InChIKey is FPJMYJMLWJILDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c16-15(17,18)13-7-11(9-19)6-12(8-13)10-22-14(21)20-4-2-1-3-5-20/h6-8H,1-5,10H2.
What are the key properties of [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 150200523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).