methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate

C14H15BrF3NO2 — CID 115538322

IUPACmethyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-21-13(20)12-4-2-3-7-19(12)11-6-5-9(15)8-10(11)14(16,17)18/h5-6,8,12H,2-4,7H2,1H3
InChIKeyPZEYQVOOCPXOSS-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.00
Rot. Bonds2

About methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate

methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate (PubChem CID 115538322) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
PubChem CID115538322
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Namemethyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-21-13(20)12-4-2-3-7-19(12)11-6-5-9(15)8-10(11)14(16,17)18/h5-6,8,12H,2-4,7H2,1H3
InChIKeyPZEYQVOOCPXOSS-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate (CID 115538322) is methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The InChIKey is PZEYQVOOCPXOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-21-13(20)12-4-2-3-7-19(12)11-6-5-9(15)8-10(11)14(16,17)18/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate has a molecular weight of 366.18 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate is sourced from PubChem (CID 115538322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).