8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one

C10H5ClF3NO — CID 115063131

IUPAC8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C10H5ClF3NO/c11-7-3-1-2-5-6(10(12,13)14)4-15-9(16)8(5)7/h1-4H,(H,15,16)
InChIKeyDMQSTNDZNLPHOQ-UHFFFAOYSA-N
MW247.60 g/mol
LogP3.20
Rot. Bonds

About 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one

8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one (PubChem CID 115063131) has the molecular formula C10H5ClF3NO and a molecular weight of 247.60 g/mol. Its IUPAC name is 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one
PubChem CID115063131
Molecular FormulaC10H5ClF3NO
Molecular Weight247.60 g/mol
Exact Mass247.00
IUPAC Name8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C10H5ClF3NO/c11-7-3-1-2-5-6(10(12,13)14)4-15-9(16)8(5)7/h1-4H,(H,15,16)
InChIKeyDMQSTNDZNLPHOQ-UHFFFAOYSA-N
XLogP3.20
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one (CID 115063131) is 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one is O=c1[nH]cc(C(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one?
The InChIKey is DMQSTNDZNLPHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO/c11-7-3-1-2-5-6(10(12,13)14)4-15-9(16)8(5)7/h1-4H,(H,15,16).
What are the key properties of 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one?
8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one has a molecular weight of 247.60 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 115063131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).