1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine

C16H21BrF3NO — CID 170855062

IUPAC1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine
SMILESCc1cc(OCCN2CCC(C(F)(F)F)CC2)cc(C)c1Br
InChIInChI=1S/C16H21BrF3NO/c1-11-9-14(10-12(2)15(11)17)22-8-7-21-5-3-13(4-6-21)16(18,19)20/h9-10,13H,3-8H2,1-2H3
InChIKeyVRRPCKFFSVEUIS-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.72
Rot. Bonds4

About 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine

1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine (PubChem CID 170855062) has the molecular formula C16H21BrF3NO and a molecular weight of 380.25 g/mol. Its IUPAC name is 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine
PubChem CID170855062
Molecular FormulaC16H21BrF3NO
Molecular Weight380.25 g/mol
Exact Mass379.08
IUPAC Name1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine
SMILESCc1cc(OCCN2CCC(C(F)(F)F)CC2)cc(C)c1Br
InChIInChI=1S/C16H21BrF3NO/c1-11-9-14(10-12(2)15(11)17)22-8-7-21-5-3-13(4-6-21)16(18,19)20/h9-10,13H,3-8H2,1-2H3
InChIKeyVRRPCKFFSVEUIS-UHFFFAOYSA-N
XLogP4.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine (CID 170855062) is 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine is Cc1cc(OCCN2CCC(C(F)(F)F)CC2)cc(C)c1Br.
What is the InChIKey of 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine?
The InChIKey is VRRPCKFFSVEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3NO/c1-11-9-14(10-12(2)15(11)17)22-8-7-21-5-3-13(4-6-21)16(18,19)20/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine?
1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine has a molecular weight of 380.25 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 170855062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).