1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide

C13H10ClF3N2O — CID 106765986

IUPAC1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C13H10ClF3N2O/c1-19(7-13(15,16)17)12(20)10-6-18-11(14)9-5-3-2-4-8(9)10/h2-6H,7H2,1H3
InChIKeyCYIDAYLAJUDSKG-UHFFFAOYSA-N
MW302.68 g/mol
LogP3.52
Rot. Bonds2

About 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide

1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide (PubChem CID 106765986) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
PubChem CID106765986
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C13H10ClF3N2O/c1-19(7-13(15,16)17)12(20)10-6-18-11(14)9-5-3-2-4-8(9)10/h2-6H,7H2,1H3
InChIKeyCYIDAYLAJUDSKG-UHFFFAOYSA-N
XLogP3.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N,N-diethylisoquinoline-4-carboxamide
CID 106765835
4-chloro-N,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 81226216
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide
CID 106765971
2-chloro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103803623
N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-3-carboxamide
CID 60891221
1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide
CID 106765897
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
N-methyl-2-(methylamino)-N-(2,2,2-trifluoroethyl)quinoline-4-carboxamide
CID 62179851
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
N,5-dimethyl-1-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 78863932

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide (CID 106765986) is 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide is CN(CC(F)(F)F)C(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
The InChIKey is CYIDAYLAJUDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c1-19(7-13(15,16)17)12(20)10-6-18-11(14)9-5-3-2-4-8(9)10/h2-6H,7H2,1H3.
What are the key properties of 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide?
1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide has a molecular weight of 302.68 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106765986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).