tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate

C19H26F3NO2 — CID 147711926

IUPACtert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)11-6-14-5-4-12-23(13-14)16-9-7-15(8-10-16)19(20,21)22/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyGUWNHTRTGOLPFQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate

tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate (PubChem CID 147711926) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
PubChem CID147711926
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nametert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)11-6-14-5-4-12-23(13-14)16-9-7-15(8-10-16)19(20,21)22/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyGUWNHTRTGOLPFQ-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoate
CID 89525600
Hydrocinnamic acid, p-(bis(2-fluoroethyl)amino)-
CID 20034
Ethyl 3-[4-(dihexadecylamino)phenyl]propanoate
CID 44279785
Ethyl 8-oxo-8-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]octanoate
CID 172435852
Tert-butyl 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate
CID 132313509
3,3-Diethyl-5-(2-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)dihydrofuran-2(3h)-one
CID 156025667
Ethyl 1-(3-fluoro-4-phenylphenyl)piperidine-3-carboxylate
CID 164667207
methyl (3R,6S)-6-methyl-1-phenyl-6-(trifluoromethyl)piperidine-3-carboxylate
CID 168300078
Methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate
CID 2727776
tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate
CID 97253338
2-[1-(4-Propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11682876
Ethyl 4-[15-(trifluoromethyl)pentadecylamino]hydrocinnamate
CID 20549401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate (CID 147711926) is tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate is CC(C)(C)OC(=O)CCC1CCCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
The InChIKey is GUWNHTRTGOLPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)11-6-14-5-4-12-23(13-14)16-9-7-15(8-10-16)19(20,21)22/h7-10,14H,4-6,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate has a molecular weight of 357.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 147711926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).