6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline

C18H13ClF3NO — CID 139183147

IUPAC6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C18H13ClF3NO/c1-11-15-9-13(19)7-8-14(15)17(24-10-18(20,21)22)23-16(11)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySSQXYFYNXWKECS-UHFFFAOYSA-N
MW351.76 g/mol
LogP5.80
Rot. Bonds3

About 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline

6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline (PubChem CID 139183147) has the molecular formula C18H13ClF3NO and a molecular weight of 351.76 g/mol. Its IUPAC name is 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline.

Molecular Properties

Compound Name6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
PubChem CID139183147
Molecular FormulaC18H13ClF3NO
Molecular Weight351.76 g/mol
Exact Mass351.06
IUPAC Name6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C18H13ClF3NO/c1-11-15-9-13(19)7-8-14(15)17(24-10-18(20,21)22)23-16(11)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySSQXYFYNXWKECS-UHFFFAOYSA-N
XLogP5.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The IUPAC name of 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline (CID 139183147) is 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline.
What is the SMILES notation for 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The canonical SMILES for 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline is Cc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The InChIKey is SSQXYFYNXWKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO/c1-11-15-9-13(19)7-8-14(15)17(24-10-18(20,21)22)23-16(11)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline has a molecular weight of 351.76 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline is sourced from PubChem (CID 139183147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).