2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide

C18H14F3N2O+ — CID 4130643

IUPAC2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)15-7-3-4-8-16(15)22-17(24)12-23-10-9-13-5-1-2-6-14(13)11-23/h1-11H,12H2/p+1
InChIKeyOFPBOVYFAYGFAO-UHFFFAOYSA-O
MW331.32 g/mol
LogP3.78
Rot. Bonds3

About 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide

2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4130643) has the molecular formula C18H14F3N2O+ and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4130643
Molecular FormulaC18H14F3N2O+
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)15-7-3-4-8-16(15)22-17(24)12-23-10-9-13-5-1-2-6-14(13)11-23/h1-11H,12H2/p+1
InChIKeyOFPBOVYFAYGFAO-UHFFFAOYSA-O
XLogP3.78
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8876646
2-(4-benzoylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8859319
2-[4-(hydrazinecarbonyl)pyridin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 100818949
2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
CID 8829232
2-(2-methylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8827004
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
methyl-(naphthalen-2-ylmethyl)-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9261664
N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8829211
2-(cyanomethylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96694920
ethyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 2580437

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4130643) is 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OFPBOVYFAYGFAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13F3N2O/c19-18(20,21)15-7-3-4-8-16(15)22-17(24)12-23-10-9-13-5-1-2-6-14(13)11-23/h1-11H,12H2/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 331.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4130643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).