1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide

C14H12ClF3N2O — CID 106766302

IUPAC1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H12ClF3N2O/c15-12-10-5-2-1-4-9(10)11(8-20-12)13(21)19-7-3-6-14(16,17)18/h1-2,4-5,8H,3,6-7H2,(H,19,21)
InChIKeyQTOQIADDVLXJQR-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.96
Rot. Bonds4

About 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide

1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide (PubChem CID 106766302) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
PubChem CID106766302
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H12ClF3N2O/c15-12-10-5-2-1-4-9(10)11(8-20-12)13(21)19-7-3-6-14(16,17)18/h1-2,4-5,8H,3,6-7H2,(H,19,21)
InChIKeyQTOQIADDVLXJQR-UHFFFAOYSA-N
XLogP3.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106765986
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
CID 106766221
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide (CID 106766302) is 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide is O=C(NCCCC(F)(F)F)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
The InChIKey is QTOQIADDVLXJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c15-12-10-5-2-1-4-9(10)11(8-20-12)13(21)19-7-3-6-14(16,17)18/h1-2,4-5,8H,3,6-7H2,(H,19,21).
What are the key properties of 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide has a molecular weight of 316.71 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).