7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one

C11H7F4NO — CID 140679028

IUPAC7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCc1cc2cc(C(F)(F)F)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C11H7F4NO/c1-5-2-6-3-8(11(13,14)15)9(12)4-7(6)10(17)16-5/h2-4H,1H3,(H,16,17)
InChIKeyPIAMZSRSTYXDOV-UHFFFAOYSA-N
MW245.17 g/mol
LogP2.99
Rot. Bonds

About 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one

7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one (PubChem CID 140679028) has the molecular formula C11H7F4NO and a molecular weight of 245.17 g/mol. Its IUPAC name is 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one
PubChem CID140679028
Molecular FormulaC11H7F4NO
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCc1cc2cc(C(F)(F)F)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C11H7F4NO/c1-5-2-6-3-8(11(13,14)15)9(12)4-7(6)10(17)16-5/h2-4H,1H3,(H,16,17)
InChIKeyPIAMZSRSTYXDOV-UHFFFAOYSA-N
XLogP2.99
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one (CID 140679028) is 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one is Cc1cc2cc(C(F)(F)F)c(F)cc2c(=O)[nH]1.
What is the InChIKey of 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one?
The InChIKey is PIAMZSRSTYXDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO/c1-5-2-6-3-8(11(13,14)15)9(12)4-7(6)10(17)16-5/h2-4H,1H3,(H,16,17).
What are the key properties of 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one?
7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one has a molecular weight of 245.17 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 140679028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).