2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride

C18H15ClF3N2O+ — CID 126958260

IUPAC2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(C[n+]1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O.ClH/c19-18(20,21)15-6-3-7-16(10-15)22-17(24)12-23-9-8-13-4-1-2-5-14(13)11-23;/h1-11H,12H2;1H/p+1
InChIKeyJDTPIHUXCZGKEN-UHFFFAOYSA-O
MW367.78 g/mol
LogP4.21
Rot. Bonds3

About 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride

2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 126958260) has the molecular formula C18H15ClF3N2O+ and a molecular weight of 367.78 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID126958260
Molecular FormulaC18H15ClF3N2O+
Molecular Weight367.78 g/mol
Exact Mass367.08
IUPAC Name2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(C[n+]1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O.ClH/c19-18(20,21)15-6-3-7-16(10-15)22-17(24)12-23-9-8-13-4-1-2-5-14(13)11-23;/h1-11H,12H2;1H/p+1
InChIKeyJDTPIHUXCZGKEN-UHFFFAOYSA-O
XLogP4.21
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 54.21
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-hydroxypyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8751008
2-(3-methylpyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4110787
N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8829211
CID 89006052
CID 89006052
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide
CID 45053574
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
N-(3,4-difluorophenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956092
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 126958260) is 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride is Cl.O=C(C[n+]1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is JDTPIHUXCZGKEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13F3N2O.ClH/c19-18(20,21)15-6-3-7-16(10-15)22-17(24)12-23-9-8-13-4-1-2-5-14(13)11-23;/h1-11H,12H2;1H/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride?
2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 367.78 g/mol, XLogP of 4.21, 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-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 126958260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).