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

C14H15F4NO2 — CID 66720623

IUPAC[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(F)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H15F4NO2/c15-12-7-10(6-11(8-12)14(16,17)18)9-21-13(20)19-4-2-1-3-5-19/h6-8H,1-5,9H2
InChIKeyQDODRSRQIXLQJM-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.97
Rot. Bonds2

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

[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate (PubChem CID 66720623) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
PubChem CID66720623
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(F)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H15F4NO2/c15-12-7-10(6-11(8-12)14(16,17)18)9-21-13(20)19-4-2-1-3-5-19/h6-8H,1-5,9H2
InChIKeyQDODRSRQIXLQJM-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-cyano-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 150200523
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270262
[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
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
[3-chloro-4-(trifluoromethoxy)phenyl]methyl piperidine-1-carboxylate
CID 66720549
[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 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate (CID 66720623) is [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The canonical SMILES for [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate is O=C(OCc1cc(F)cc(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The InChIKey is QDODRSRQIXLQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO2/c15-12-7-10(6-11(8-12)14(16,17)18)9-21-13(20)19-4-2-1-3-5-19/h6-8H,1-5,9H2.
What are the key properties of [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate has a molecular weight of 305.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 66720623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).