tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate

C21H30F3NO2 — CID 167541486

IUPACtert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30F3NO2/c1-5-18(16-6-8-17(9-7-16)21(22,23)24)25-12-10-15(11-13-25)14-19(26)27-20(2,3)4/h6-9,15,18H,5,10-14H2,1-4H3
InChIKeyBGELOOKHXCZWFG-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate (PubChem CID 167541486) has the molecular formula C21H30F3NO2 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
PubChem CID167541486
Molecular FormulaC21H30F3NO2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Nametert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30F3NO2/c1-5-18(16-6-8-17(9-7-16)21(22,23)24)25-12-10-15(11-13-25)14-19(26)27-20(2,3)4/h6-9,15,18H,5,10-14H2,1-4H3
InChIKeyBGELOOKHXCZWFG-UHFFFAOYSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368
4-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]morpholine
CID 134949179
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propyl]piperazine;hydrochloride
CID 171167100
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]piperidin-4-yl]carbamate
CID 166926233
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine
CID 176717060
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
methyl (2S)-2-[1-[(1R)-1-(4-fluorophenyl)propyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238847
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
CID 147711926
1-[1-[1-(4-fluorophenyl)propyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922604
tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 122699768
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate (CID 167541486) is tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate is CCC(c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate?
The InChIKey is BGELOOKHXCZWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO2/c1-5-18(16-6-8-17(9-7-16)21(22,23)24)25-12-10-15(11-13-25)14-19(26)27-20(2,3)4/h6-9,15,18H,5,10-14H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate has a molecular weight of 385.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate is sourced from PubChem (CID 167541486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).