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

C17H22F3NO2 — CID 102106848

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-11-5-4-6-14(21)12-7-9-13(10-8-12)17(18,19)20/h7-10,14H,4-6,11H2,1-3H3
InChIKeyMMZXHDVYWNAMEH-UHFFFAOYSA-N
MW329.36 g/mol
LogP5.17
Rot. Bonds1

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

tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 102106848) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID102106848
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-11-5-4-6-14(21)12-7-9-13(10-8-12)17(18,19)20/h7-10,14H,4-6,11H2,1-3H3
InChIKeyMMZXHDVYWNAMEH-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-[4-(2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 167116939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 102106848) is tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is MMZXHDVYWNAMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-11-5-4-6-14(21)12-7-9-13(10-8-12)17(18,19)20/h7-10,14H,4-6,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 102106848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).