2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone

C18H11F6NO2 — CID 102447069

IUPAC2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone
SMILESCOCc1cnc2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F
InChIInChI=1S/C18H11F6NO2/c1-27-8-9-7-25-15-11-5-3-2-4-10(11)12(16(26)18(22,23)24)6-13(15)14(9)17(19,20)21/h2-7H,8H2,1H3
InChIKeyVFVBGQUWSYVGAA-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.30
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone

2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone (PubChem CID 102447069) has the molecular formula C18H11F6NO2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone
PubChem CID102447069
Molecular FormulaC18H11F6NO2
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC Name2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone
SMILESCOCc1cnc2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F
InChIInChI=1S/C18H11F6NO2/c1-27-8-9-7-25-15-11-5-3-2-4-10(11)12(16(26)18(22,23)24)6-13(15)14(9)17(19,20)21/h2-7H,8H2,1H3
InChIKeyVFVBGQUWSYVGAA-UHFFFAOYSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone (CID 102447069) is 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone is COCc1cnc2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone?
The InChIKey is VFVBGQUWSYVGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO2/c1-27-8-9-7-25-15-11-5-3-2-4-10(11)12(16(26)18(22,23)24)6-13(15)14(9)17(19,20)21/h2-7H,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone?
2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone has a molecular weight of 387.28 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone is sourced from PubChem (CID 102447069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).