[2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate

C22H22F3NO2 — CID 45484282

IUPAC[2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c1-14-12-21(3,4)26(13-16-5-7-17(8-6-16)22(23,24)25)20-10-9-18(11-19(14)20)28-15(2)27/h5-12H,13H2,1-4H3
InChIKeyLZCNWBBSPCLTMZ-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.83
Rot. Bonds3

About [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate

[2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate (PubChem CID 45484282) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate.

Molecular Properties

Compound Name[2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate
PubChem CID45484282
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name[2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c1-14-12-21(3,4)26(13-16-5-7-17(8-6-16)22(23,24)25)20-10-9-18(11-19(14)20)28-15(2)27/h5-12H,13H2,1-4H3
InChIKeyLZCNWBBSPCLTMZ-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate?
The IUPAC name of [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate (CID 45484282) is [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate.
What is the SMILES notation for [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate?
The canonical SMILES for [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate?
The InChIKey is LZCNWBBSPCLTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-14-12-21(3,4)26(13-16-5-7-17(8-6-16)22(23,24)25)20-10-9-18(11-19(14)20)28-15(2)27/h5-12H,13H2,1-4H3.
What are the key properties of [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate?
[2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate has a molecular weight of 389.42 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate is sourced from PubChem (CID 45484282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).