N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide

C11H8Cl3N3O — CID 22337669

IUPACN-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide
SMILESNc1cc2c(NC(=O)C(Cl)(Cl)Cl)cccc2cn1
InChIInChI=1S/C11H8Cl3N3O/c12-11(13,14)10(18)17-8-3-1-2-6-5-16-9(15)4-7(6)8/h1-5H,(H2,15,16)(H,17,18)
InChIKeyCGNHYDSHGVDHPQ-UHFFFAOYSA-N
MW304.56 g/mol
LogP3.13
Rot. Bonds1

About N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide

N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide (PubChem CID 22337669) has the molecular formula C11H8Cl3N3O and a molecular weight of 304.56 g/mol. Its IUPAC name is N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide
PubChem CID22337669
Molecular FormulaC11H8Cl3N3O
Molecular Weight304.56 g/mol
Exact Mass302.97
IUPAC NameN-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide
SMILESNc1cc2c(NC(=O)C(Cl)(Cl)Cl)cccc2cn1
InChIInChI=1S/C11H8Cl3N3O/c12-11(13,14)10(18)17-8-3-1-2-6-5-16-9(15)4-7(6)8/h1-5H,(H2,15,16)(H,17,18)
InChIKeyCGNHYDSHGVDHPQ-UHFFFAOYSA-N
XLogP3.13
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-isoquinolin-8-ylacetamide
CID 22032621
2-amino-5-chloro-N-naphthalen-1-ylpyridine-4-carboxamide
CID 114921449
2-amino-5-chloro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 114922399
1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 159770555
N-anthracen-1-yl-2,2-dimethylpropanamide
CID 54051117
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
4-amino-N-naphthalen-1-ylpyridine-2-carboxamide
CID 62152141
2,2,2-trichloro-N-[2-[(3-fluoronaphthalen-1-yl)methoxy]phenyl]acetamide
CID 18551342
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
2-amino-N-anthracen-1-ylbenzamide
CID 175805968
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
5-amino-N-(2-methylsulfanylphenyl)pyrazine-2-carboxamide
CID 113381839

Frequently Asked Questions

What is the IUPAC name of N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide?
The IUPAC name of N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide (CID 22337669) is N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide.
What is the SMILES notation for N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide?
The canonical SMILES for N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide is Nc1cc2c(NC(=O)C(Cl)(Cl)Cl)cccc2cn1.
What is the InChIKey of N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide?
The InChIKey is CGNHYDSHGVDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O/c12-11(13,14)10(18)17-8-3-1-2-6-5-16-9(15)4-7(6)8/h1-5H,(H2,15,16)(H,17,18).
What are the key properties of N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide?
N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide has a molecular weight of 304.56 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide is sourced from PubChem (CID 22337669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).