tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate

C20H28F3NO2 — CID 71260737

IUPACtert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
SMILESCC(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F3NO2/c1-14(12-15-6-5-7-17(13-15)20(21,22)23)16-8-10-24(11-9-16)18(25)26-19(2,3)4/h5-7,13-14,16H,8-12H2,1-4H3
InChIKeyZHSVOEPXBRUVKZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate (PubChem CID 71260737) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
PubChem CID71260737
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Nametert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
SMILESCC(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F3NO2/c1-14(12-15-6-5-7-17(13-15)20(21,22)23)16-8-10-24(11-9-16)18(25)26-19(2,3)4/h5-7,13-14,16H,8-12H2,1-4H3
InChIKeyZHSVOEPXBRUVKZ-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 167488165
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate
CID 110157009
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate (CID 71260737) is tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate is CC(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is ZHSVOEPXBRUVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-14(12-15-6-5-7-17(13-15)20(21,22)23)16-8-10-24(11-9-16)18(25)26-19(2,3)4/h5-7,13-14,16H,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71260737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).