tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate

C20H26F3NO2 — CID 19367200

IUPACtert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO2/c1-19(2,3)26-18(25)24-14-5-4-8-17(24)9-6-7-15-10-12-16(13-11-15)20(21,22)23/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3/b7-6+
InChIKeyLNTKLLSSAXVRSY-VOTSOKGWSA-N
MW369.43 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate

tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate (PubChem CID 19367200) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate
PubChem CID19367200
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO2/c1-19(2,3)26-18(25)24-14-5-4-8-17(24)9-6-7-15-10-12-16(13-11-15)20(21,22)23/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3/b7-6+
InChIKeyLNTKLLSSAXVRSY-VOTSOKGWSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate (CID 19367200) is tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate?
The InChIKey is LNTKLLSSAXVRSY-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-19(2,3)26-18(25)24-14-5-4-8-17(24)9-6-7-15-10-12-16(13-11-15)20(21,22)23/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3/b7-6+.
What are the key properties of tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate?
tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 19367200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).