[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate

C17H21F4NO2 — CID 174848374

IUPAC[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F4NO2/c1-16(2,3)15(23)24-22-8-6-11(7-9-22)13-5-4-12(18)10-14(13)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZPALMFROFKVHNF-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.53
Rot. Bonds2

About [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174848374) has the molecular formula C17H21F4NO2 and a molecular weight of 347.35 g/mol. Its IUPAC name is [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174848374
Molecular FormulaC17H21F4NO2
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F4NO2/c1-16(2,3)15(23)24-22-8-6-11(7-9-22)13-5-4-12(18)10-14(13)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZPALMFROFKVHNF-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174848374) is [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZPALMFROFKVHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO2/c1-16(2,3)15(23)24-22-8-6-11(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 [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 347.35 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174848374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).