methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C14H15ClF3NO3 — CID 134990265

IUPACmethyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15ClF3NO3/c1-22-12(20)19-6-4-13(21,5-7-19)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8,21H,4-7H2,1H3
InChIKeyXKUPPXVPUXALQN-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.41
Rot. Bonds1

About methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 134990265) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID134990265
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Namemethyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15ClF3NO3/c1-22-12(20)19-6-4-13(21,5-7-19)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8,21H,4-7H2,1H3
InChIKeyXKUPPXVPUXALQN-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 134990265) is methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is COC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is XKUPPXVPUXALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-22-12(20)19-6-4-13(21,5-7-19)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8,21H,4-7H2,1H3.
What are the key properties of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 337.73 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 134990265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).