7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one

C10H8F3NO — CID 66801593

IUPAC7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C10H8F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-2,5H,3-4H2,(H,14,15)
InChIKeyPWZSJDNHPNHZMD-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.99
Rot. Bonds

About 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 66801593) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID66801593
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C10H8F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-2,5H,3-4H2,(H,14,15)
InChIKeyPWZSJDNHPNHZMD-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 66801593) is 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is PWZSJDNHPNHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 215.17 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66801593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).