(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

C15H17BrF3NO2 — CID 122125062

IUPAC(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H17BrF3NO2/c1-9-12(14(21)22)3-2-6-20(9)8-10-7-11(15(17,18)19)4-5-13(10)16/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,21,22)/t9-,12-/m1/s1
InChIKeyLMLSVOVGIGBYNT-BXKDBHETSA-N
MW380.20 g/mol
LogP4.15
Rot. Bonds3

About (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122125062) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122125062
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H17BrF3NO2/c1-9-12(14(21)22)3-2-6-20(9)8-10-7-11(15(17,18)19)4-5-13(10)16/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,21,22)/t9-,12-/m1/s1
InChIKeyLMLSVOVGIGBYNT-BXKDBHETSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-{[3-(Trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid hydrochloride
CID 3998306
2-[(2R,4S)-1-[(1R)-1-(4-bromophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
CID 88272349
Ethyl 1-(4-bromobenzyl)-3-piperidinecarboxylate
CID 2837898
1-[(3-Methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3265249
1-[(4-Bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3308442
1-[(2-Bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3344126
1-[(3-Bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(3-Bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366266
1-[(3-Bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366382
1-[(3-Bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3366383
1-[(3-Bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3446370
1-[(3-Bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3475772

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122125062) is (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is LMLSVOVGIGBYNT-BXKDBHETSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-9-12(14(21)22)3-2-6-20(9)8-10-7-11(15(17,18)19)4-5-13(10)16/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,21,22)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 380.20 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).