6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one

C12H14FNO — CID 177485750

IUPAC6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one
SMILESCN1CC(C)(C)c2cc(F)ccc2C1=O
InChIInChI=1S/C12H14FNO/c1-12(2)7-14(3)11(15)9-5-4-8(13)6-10(9)12/h4-6H,7H2,1-3H3
InChIKeyHBJJYPZDAYQPJT-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.19
Rot. Bonds

About 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one

6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one (PubChem CID 177485750) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one
PubChem CID177485750
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one
SMILESCN1CC(C)(C)c2cc(F)ccc2C1=O
InChIInChI=1S/C12H14FNO/c1-12(2)7-14(3)11(15)9-5-4-8(13)6-10(9)12/h4-6H,7H2,1-3H3
InChIKeyHBJJYPZDAYQPJT-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one?
The IUPAC name of 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one (CID 177485750) is 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one is CN1CC(C)(C)c2cc(F)ccc2C1=O.
What is the InChIKey of 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one?
The InChIKey is HBJJYPZDAYQPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-12(2)7-14(3)11(15)9-5-4-8(13)6-10(9)12/h4-6H,7H2,1-3H3.
What are the key properties of 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one?
6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one has a molecular weight of 207.25 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 177485750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).