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

C14H15ClF3NO2 — CID 66720585

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H15ClF3NO2/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
InChIKeyMABROZRRPFNYEF-UHFFFAOYSA-N
MW321.73 g/mol
LogP4.48
Rot. Bonds2

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate (PubChem CID 66720585) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
PubChem CID66720585
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H15ClF3NO2/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
InChIKeyMABROZRRPFNYEF-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate (CID 66720585) is [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate is O=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
The InChIKey is MABROZRRPFNYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/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-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate has a molecular weight of 321.73 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 66720585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).