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

C18H13F4NO — CID 138975140

IUPAC6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C18H13F4NO/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
InChIKeyGXIGKDGJPCFYKA-UHFFFAOYSA-N
MW335.30 g/mol
LogP5.29
Rot. Bonds3

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

6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline (PubChem CID 138975140) has the molecular formula C18H13F4NO and a molecular weight of 335.30 g/mol. Its IUPAC name is 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline.

Molecular Properties

Compound Name6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
PubChem CID138975140
Molecular FormulaC18H13F4NO
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C18H13F4NO/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
InChIKeyGXIGKDGJPCFYKA-UHFFFAOYSA-N
XLogP5.29
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The IUPAC name of 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline (CID 138975140) is 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline.
What is the SMILES notation for 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The canonical SMILES for 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline is Cc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(F)cc12.
What is the InChIKey of 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The InChIKey is GXIGKDGJPCFYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO/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-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline has a molecular weight of 335.30 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline is sourced from PubChem (CID 138975140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).