4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline

C14H7ClF3N3 — CID 106768905

IUPAC4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline
SMILESFC(F)(F)c1nc(Cl)cc(-c2cncc3ccccc23)n1
InChIInChI=1S/C14H7ClF3N3/c15-12-5-11(20-13(21-12)14(16,17)18)10-7-19-6-8-3-1-2-4-9(8)10/h1-7H
InChIKeyZZVGTGHWROWZSB-UHFFFAOYSA-N
MW309.68 g/mol
LogP4.36
Rot. Bonds1

About 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline

4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline (PubChem CID 106768905) has the molecular formula C14H7ClF3N3 and a molecular weight of 309.68 g/mol. Its IUPAC name is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline
PubChem CID106768905
Molecular FormulaC14H7ClF3N3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline
SMILESFC(F)(F)c1nc(Cl)cc(-c2cncc3ccccc23)n1
InChIInChI=1S/C14H7ClF3N3/c15-12-5-11(20-13(21-12)14(16,17)18)10-7-19-6-8-3-1-2-4-9(8)10/h1-7H
InChIKeyZZVGTGHWROWZSB-UHFFFAOYSA-N
XLogP4.36
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-isoquinolin-4-yl-4-(trifluoromethyl)pyridin-2-amine
CID 102716704
4-chloro-6-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrimidine
CID 106768869
4-chloro-2-(trifluoromethyl)-6-(2,4,5-trifluorophenyl)pyrimidine
CID 106768991
2-(5-chloro-2-fluorophenyl)-4-isoquinolin-4-ylquinoline
CID 67365445
4-chloro-6-(2-methoxy-5-methylphenyl)-2-(trifluoromethyl)pyrimidine
CID 106768889
4-ethyl-6-isoquinolin-4-ylpyrimidin-2-amine
CID 158107406
4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline
CID 79080109
4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline
CID 104504513
2-hydroxy-5-isoquinolin-4-yl-3-(trifluoromethyl)benzaldehyde
CID 59599792
5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline
CID 80947514
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 56654384

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline?
The IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline (CID 106768905) is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline?
The canonical SMILES for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline is FC(F)(F)c1nc(Cl)cc(-c2cncc3ccccc23)n1.
What is the InChIKey of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline?
The InChIKey is ZZVGTGHWROWZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3/c15-12-5-11(20-13(21-12)14(16,17)18)10-7-19-6-8-3-1-2-4-9(8)10/h1-7H.
What are the key properties of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline?
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline has a molecular weight of 309.68 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 106768905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).