3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C16H10F3NO — CID 22503463

IUPAC3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2ccccc12
InChIInChI=1S/C16H10F3NO/c17-16(18,19)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(21)20-14/h1-9H,(H,20,21)
InChIKeyQNHAZEXQPVJOBR-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.21
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 22503463) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID22503463
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2ccccc12
InChIInChI=1S/C16H10F3NO/c17-16(18,19)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(21)20-14/h1-9H,(H,20,21)
InChIKeyQNHAZEXQPVJOBR-UHFFFAOYSA-N
XLogP4.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 22503463) is 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2ccccc12.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is QNHAZEXQPVJOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(21)20-14/h1-9H,(H,20,21).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 289.26 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 22503463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).