1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine

C14H17BrF3NO2 — CID 172648439

IUPAC1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
SMILESCOC1CCN(Cc2cc(Br)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C14H17BrF3NO2/c1-20-12-2-4-19(5-3-12)9-10-6-11(15)8-13(7-10)21-14(16,17)18/h6-8,12H,2-5,9H2,1H3
InChIKeyYTOCHSOYDPQHMW-UHFFFAOYSA-N
MW368.19 g/mol
LogP3.96
Rot. Bonds4

About 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine

1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine (PubChem CID 172648439) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
PubChem CID172648439
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
SMILESCOC1CCN(Cc2cc(Br)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C14H17BrF3NO2/c1-20-12-2-4-19(5-3-12)9-10-6-11(15)8-13(7-10)21-14(16,17)18/h6-8,12H,2-5,9H2,1H3
InChIKeyYTOCHSOYDPQHMW-UHFFFAOYSA-N
XLogP3.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 172648437
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 130192199
1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647837
(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647839
(3R)-1-[(3-bromo-5-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647846
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888
1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine
CID 172648004
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
CID 172647999
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanol
CID 112631146

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine?
The IUPAC name of 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine (CID 172648439) is 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine?
The canonical SMILES for 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine is COC1CCN(Cc2cc(Br)cc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine?
The InChIKey is YTOCHSOYDPQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-20-12-2-4-19(5-3-12)9-10-6-11(15)8-13(7-10)21-14(16,17)18/h6-8,12H,2-5,9H2,1H3.
What are the key properties of 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine?
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine has a molecular weight of 368.19 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine is sourced from PubChem (CID 172648439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).