4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one

C19H16F3NO2 — CID 167498245

IUPAC4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(F)(F)F)ccc12
InChIInChI=1S/C19H16F3NO2/c1-11-5-3-4-6-14(11)17-10-23-18(24)16-9-13(7-8-15(16)17)25-12(2)19(20,21)22/h3-10,12H,1-2H3,(H,23,24)
InChIKeyVCYKLBLQHLZWAY-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.83
Rot. Bonds3

About 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one

4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one (PubChem CID 167498245) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
PubChem CID167498245
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(F)(F)F)ccc12
InChIInChI=1S/C19H16F3NO2/c1-11-5-3-4-6-14(11)17-10-23-18(24)16-9-13(7-8-15(16)17)25-12(2)19(20,21)22/h3-10,12H,1-2H3,(H,23,24)
InChIKeyVCYKLBLQHLZWAY-UHFFFAOYSA-N
XLogP4.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
The IUPAC name of 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one (CID 167498245) is 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
The canonical SMILES for 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one is Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(F)(F)F)ccc12.
What is the InChIKey of 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
The InChIKey is VCYKLBLQHLZWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-11-5-3-4-6-14(11)17-10-23-18(24)16-9-13(7-8-15(16)17)25-12(2)19(20,21)22/h3-10,12H,1-2H3,(H,23,24).
What are the key properties of 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one has a molecular weight of 347.34 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one is sourced from PubChem (CID 167498245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).