butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate

C19H25BrF3NO3 — CID 152559866

IUPACbutyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C)(OCc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25BrF3NO3/c1-3-4-9-26-17(25)24-7-5-18(2,6-8-24)27-13-14-10-15(19(21,22)23)12-16(20)11-14/h10-12H,3-9,13H2,1-2H3
InChIKeyYPGMFRCDJOYVLI-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.78
Rot. Bonds6

About butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate

butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate (PubChem CID 152559866) has the molecular formula C19H25BrF3NO3 and a molecular weight of 452.31 g/mol. Its IUPAC name is butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate
PubChem CID152559866
Molecular FormulaC19H25BrF3NO3
Molecular Weight452.31 g/mol
Exact Mass451.10
IUPAC Namebutyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C)(OCc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25BrF3NO3/c1-3-4-9-26-17(25)24-7-5-18(2,6-8-24)27-13-14-10-15(19(21,22)23)12-16(20)11-14/h10-12H,3-9,13H2,1-2H3
InChIKeyYPGMFRCDJOYVLI-UHFFFAOYSA-N
XLogP5.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate 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

[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 135388662
butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 142687952
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118310148
1-butoxycarbonyl-4-(2-methoxyethoxy)piperidine-4-carboxylic acid
CID 67036881
[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720623
butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate
CID 118417375
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 135387861
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate (CID 152559866) is butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C)(OCc2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate?
The InChIKey is YPGMFRCDJOYVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrF3NO3/c1-3-4-9-26-17(25)24-7-5-18(2,6-8-24)27-13-14-10-15(19(21,22)23)12-16(20)11-14/h10-12H,3-9,13H2,1-2H3.
What are the key properties of butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate?
butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate has a molecular weight of 452.31 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 152559866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).