2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile

C18H11F3N2O — CID 154724983

IUPAC2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2C=CN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)15-8-4-3-7-14(15)17(24)23-10-9-12-5-1-2-6-13(12)16(23)11-22/h1-10,16H
InChIKeyGJKHXSQAJDWLIB-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.40
Rot. Bonds1

About 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile

2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile (PubChem CID 154724983) has the molecular formula C18H11F3N2O and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
PubChem CID154724983
Molecular FormulaC18H11F3N2O
Molecular Weight328.29 g/mol
Exact Mass328.08
IUPAC Name2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2C=CN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)15-8-4-3-7-14(15)17(24)23-10-9-12-5-1-2-6-13(12)16(23)11-22/h1-10,16H
InChIKeyGJKHXSQAJDWLIB-UHFFFAOYSA-N
XLogP4.40
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile (CID 154724983) is 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile is N#CC1c2ccccc2C=CN1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile?
The InChIKey is GJKHXSQAJDWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O/c19-18(20,21)15-8-4-3-7-14(15)17(24)23-10-9-12-5-1-2-6-13(12)16(23)11-22/h1-10,16H.
What are the key properties of 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile?
2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile has a molecular weight of 328.29 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 154724983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).