1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid

C15H17BrF3NO2 — CID 122125314

IUPAC1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17BrF3NO2/c1-9-2-11(14(21)22)8-20(6-9)7-10-3-12(15(17,18)19)5-13(16)4-10/h3-5,9,11H,2,6-8H2,1H3,(H,21,22)
InChIKeyQSNVFGQDNKJKIK-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.01
Rot. Bonds3

About 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125314) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125314
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17BrF3NO2/c1-9-2-11(14(21)22)8-20(6-9)7-10-3-12(15(17,18)19)5-13(16)4-10/h3-5,9,11H,2,6-8H2,1H3,(H,21,22)
InChIKeyQSNVFGQDNKJKIK-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909105
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
CID 122046748
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 138985674
5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
CID 122121289
1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125116
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
CID 172647999

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125314) is 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2cc(Br)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is QSNVFGQDNKJKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-9-2-11(14(21)22)8-20(6-9)7-10-3-12(15(17,18)19)5-13(16)4-10/h3-5,9,11H,2,6-8H2,1H3,(H,21,22).
What are the key properties of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 380.20 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).