tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C18H22F3NO3 — CID 139270563

IUPACtert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3NO3/c1-16(2,3)25-15(24)22-10-8-17(12-23,9-11-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,12H,8-11H2,1-3H3
InChIKeyMVJMCYIJFWUHQA-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 139270563) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID139270563
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3NO3/c1-16(2,3)25-15(24)22-10-8-17(12-23,9-11-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,12H,8-11H2,1-3H3
InChIKeyMVJMCYIJFWUHQA-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
CID 167200248
tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 10863379
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 171092837
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 139270563) is tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=O)(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is MVJMCYIJFWUHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-16(2,3)25-15(24)22-10-8-17(12-23,9-11-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 139270563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).