tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C17H21F4NO2 — CID 118483512

IUPACtert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F4NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-5-4-12(18)10-14(13)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyYOGQCJULWUVZJZ-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.96
Rot. Bonds1

About tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 118483512) has the molecular formula C17H21F4NO2 and a molecular weight of 347.35 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID118483512
Molecular FormulaC17H21F4NO2
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Nametert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F4NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-5-4-12(18)10-14(13)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyYOGQCJULWUVZJZ-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
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tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 78889548
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 118483512) is tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is YOGQCJULWUVZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-5-4-12(18)10-14(13)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118483512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).