butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C17H21F4NO3 — CID 142687952

IUPACbutyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C17H21F4NO3/c1-2-3-11-25-15(23)22-9-7-16(24,8-10-22)12-5-4-6-13(14(12)18)17(19,20)21/h4-6,24H,2-3,7-11H2,1H3
InChIKeyMWKXUYGGRSODCR-UHFFFAOYSA-N
MW363.35 g/mol
LogP4.06
Rot. Bonds4

About butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 142687952) has the molecular formula C17H21F4NO3 and a molecular weight of 363.35 g/mol. Its IUPAC name is butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID142687952
Molecular FormulaC17H21F4NO3
Molecular Weight363.35 g/mol
Exact Mass363.15
IUPAC Namebutyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C17H21F4NO3/c1-2-3-11-25-15(23)22-9-7-16(24,8-10-22)12-5-4-6-13(14(12)18)17(19,20)21/h4-6,24H,2-3,7-11H2,1H3
InChIKeyMWKXUYGGRSODCR-UHFFFAOYSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
butyl 2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 70245325
ethyl 4-hydroxy-4-naphthalen-1-ylpiperidine-1-carboxylate
CID 15124802
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118310148
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate
CID 172683680
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200
ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate
CID 69136867

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 142687952) is butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is CCCCOC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MWKXUYGGRSODCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO3/c1-2-3-11-25-15(23)22-9-7-16(24,8-10-22)12-5-4-6-13(14(12)18)17(19,20)21/h4-6,24H,2-3,7-11H2,1H3.
What are the key properties of butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 142687952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).