(3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate

C13H14F3NO2 — CID 66720575

IUPAC(3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(F)c1)N1CCCCC1
InChIInChI=1S/C13H14F3NO2/c14-10-6-9(7-11(15)12(10)16)8-19-13(18)17-4-2-1-3-5-17/h6-7H,1-5,8H2
InChIKeyHEBSCFPIFCLZTE-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.23
Rot. Bonds2

About (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate

(3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate (PubChem CID 66720575) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate
PubChem CID66720575
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(F)c1)N1CCCCC1
InChIInChI=1S/C13H14F3NO2/c14-10-6-9(7-11(15)12(10)16)8-19-13(18)17-4-2-1-3-5-17/h6-7H,1-5,8H2
InChIKeyHEBSCFPIFCLZTE-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
Benzyl 3-pyrroline-1-carboxylate
CID 643471
1-Benzyloxycarbonyl-3-piperidone
CID 1514169
Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate
CID 2776275
Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 11074472
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl 3,4-dihydropyridine-1(2H)-carboxylate
CID 15637681
Benzyl 4-cyanopiperidine-1-carboxylate
CID 22028286
benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate
CID 2776131
Benzyl 2-(chloromethyl)piperidine-1-carboxylate
CID 54595440
Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 736490

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate (CID 66720575) is (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate is O=C(OCc1cc(F)c(F)c(F)c1)N1CCCCC1.
What is the InChIKey of (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate?
The InChIKey is HEBSCFPIFCLZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-10-6-9(7-11(15)12(10)16)8-19-13(18)17-4-2-1-3-5-17/h6-7H,1-5,8H2.
What are the key properties of (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate?
(3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methyl piperidine-1-carboxylate is sourced from PubChem (CID 66720575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).