methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate

C14H16F3NO2 — CID 117168204

IUPACmethyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCC(c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)12-4-2-3-11(18-12)9-5-7-10(8-6-9)14(15,16)17/h5-8,11-12,18H,2-4H2,1H3
InChIKeyOZTJMBCOZYPBKA-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.06
Rot. Bonds2

About methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate

methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate (PubChem CID 117168204) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
PubChem CID117168204
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCC(c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)12-4-2-3-11(18-12)9-5-7-10(8-6-9)14(15,16)17/h5-8,11-12,18H,2-4H2,1H3
InChIKeyOZTJMBCOZYPBKA-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The IUPAC name of methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate (CID 117168204) is methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate is COC(=O)C1CCCC(c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The InChIKey is OZTJMBCOZYPBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-13(19)12-4-2-3-11(18-12)9-5-7-10(8-6-9)14(15,16)17/h5-8,11-12,18H,2-4H2,1H3.
What are the key properties of methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate is sourced from PubChem (CID 117168204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).