(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate

C22H24F3NO2 — CID 91591568

IUPAC(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(F)(F)F)c3c2NCCC3)cc1
InChIInChI=1S/C22H24F3NO2/c1-21(2,3)15-8-6-14(7-9-15)13-28-20(27)17-10-11-18(22(23,24)25)16-5-4-12-26-19(16)17/h6-11,26H,4-5,12-13H2,1-3H3
InChIKeyNXYZEOWIVSQCBX-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.72
Rot. Bonds3

About (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate

(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate (PubChem CID 91591568) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate
PubChem CID91591568
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(F)(F)F)c3c2NCCC3)cc1
InChIInChI=1S/C22H24F3NO2/c1-21(2,3)15-8-6-14(7-9-15)13-28-20(27)17-10-11-18(22(23,24)25)16-5-4-12-26-19(16)17/h6-11,26H,4-5,12-13H2,1-3H3
InChIKeyNXYZEOWIVSQCBX-UHFFFAOYSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate (CID 91591568) is (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate is CC(C)(C)c1ccc(COC(=O)c2ccc(C(F)(F)F)c3c2NCCC3)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate?
The InChIKey is NXYZEOWIVSQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-21(2,3)15-8-6-14(7-9-15)13-28-20(27)17-10-11-18(22(23,24)25)16-5-4-12-26-19(16)17/h6-11,26H,4-5,12-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate?
(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate is sourced from PubChem (CID 91591568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).