methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate

C17H21BrF3NO2 — CID 169179659

IUPACmethyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCC[C@H](C)C2)cc(C(F)(F)F)c1CBr
InChIInChI=1S/C17H21BrF3NO2/c1-11-4-3-5-22(9-11)10-12-6-13(16(23)24-2)14(8-18)15(7-12)17(19,20)21/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyMGLZFSGOSBXBLT-NSHDSACASA-N
MW408.26 g/mol
LogP4.62
Rot. Bonds4

About methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate

methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 169179659) has the molecular formula C17H21BrF3NO2 and a molecular weight of 408.26 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate
PubChem CID169179659
Molecular FormulaC17H21BrF3NO2
Molecular Weight408.26 g/mol
Exact Mass407.07
IUPAC Namemethyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCC[C@H](C)C2)cc(C(F)(F)F)c1CBr
InChIInChI=1S/C17H21BrF3NO2/c1-11-4-3-5-22(9-11)10-12-6-13(16(23)24-2)14(8-18)15(7-12)17(19,20)21/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyMGLZFSGOSBXBLT-NSHDSACASA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate
CID 175924231
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
CID 166556997
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine
CID 178023077
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
N-(3,5-dimethylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490429
N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 51724922

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate (CID 169179659) is methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate is COC(=O)c1cc(CN2CCC[C@H](C)C2)cc(C(F)(F)F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is MGLZFSGOSBXBLT-NSHDSACASA-N. The full InChI is InChI=1S/C17H21BrF3NO2/c1-11-4-3-5-22(9-11)10-12-6-13(16(23)24-2)14(8-18)15(7-12)17(19,20)21/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate?
methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 408.26 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 169179659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).