2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone

C17H11F2NO — CID 114971959

IUPAC2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
SMILESO=C(Cc1ccc(F)c(F)c1)c1cncc2ccccc12
InChIInChI=1S/C17H11F2NO/c18-15-6-5-11(7-16(15)19)8-17(21)14-10-20-9-12-3-1-2-4-13(12)14/h1-7,9-10H,8H2
InChIKeyDLLYODSTYWWCLV-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.94
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone

2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone (PubChem CID 114971959) has the molecular formula C17H11F2NO and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
PubChem CID114971959
Molecular FormulaC17H11F2NO
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
SMILESO=C(Cc1ccc(F)c(F)c1)c1cncc2ccccc12
InChIInChI=1S/C17H11F2NO/c18-15-6-5-11(7-16(15)19)8-17(21)14-10-20-9-12-3-1-2-4-13(12)14/h1-7,9-10H,8H2
InChIKeyDLLYODSTYWWCLV-UHFFFAOYSA-N
XLogP3.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone (CID 114971959) is 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone is O=C(Cc1ccc(F)c(F)c1)c1cncc2ccccc12.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone?
The InChIKey is DLLYODSTYWWCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO/c18-15-6-5-11(7-16(15)19)8-17(21)14-10-20-9-12-3-1-2-4-13(12)14/h1-7,9-10H,8H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone?
2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone has a molecular weight of 283.28 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone is sourced from PubChem (CID 114971959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).