[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C18H11F6NO — CID 46178183

IUPAC[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(C1=NCCc2cc(C(F)(F)F)ccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F6NO/c19-17(20,21)12-3-1-10(2-4-12)16(26)15-14-6-5-13(18(22,23)24)9-11(14)7-8-25-15/h1-6,9H,7-8H2
InChIKeyAUTSIFYHEMJNPM-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.95
Rot. Bonds2

About [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46178183) has the molecular formula C18H11F6NO and a molecular weight of 371.28 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46178183
Molecular FormulaC18H11F6NO
Molecular Weight371.28 g/mol
Exact Mass371.07
IUPAC Name[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(C1=NCCc2cc(C(F)(F)F)ccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F6NO/c19-17(20,21)12-3-1-10(2-4-12)16(26)15-14-6-5-13(18(22,23)24)9-11(14)7-8-25-15/h1-6,9H,7-8H2
InChIKeyAUTSIFYHEMJNPM-UHFFFAOYSA-N
XLogP4.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46178183) is [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(C1=NCCc2cc(C(F)(F)F)ccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is AUTSIFYHEMJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO/c19-17(20,21)12-3-1-10(2-4-12)16(26)15-14-6-5-13(18(22,23)24)9-11(14)7-8-25-15/h1-6,9H,7-8H2.
What are the key properties of [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 371.28 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46178183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).