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

C19H15ClF3NO — CID 138975138

IUPAC6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESCCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C19H15ClF3NO/c1-2-14-16-10-13(20)8-9-15(16)18(25-11-19(21,22)23)24-17(14)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyBPTUCMKSYLRNKS-UHFFFAOYSA-N
MW365.78 g/mol
LogP6.06
Rot. Bonds4

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

6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline (PubChem CID 138975138) has the molecular formula C19H15ClF3NO and a molecular weight of 365.78 g/mol. Its IUPAC name is 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline.

Molecular Properties

Compound Name6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
PubChem CID138975138
Molecular FormulaC19H15ClF3NO
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESCCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C19H15ClF3NO/c1-2-14-16-10-13(20)8-9-15(16)18(25-11-19(21,22)23)24-17(14)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyBPTUCMKSYLRNKS-UHFFFAOYSA-N
XLogP6.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.78
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The IUPAC name of 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline (CID 138975138) is 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline.
What is the SMILES notation for 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The canonical SMILES for 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline is CCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The InChIKey is BPTUCMKSYLRNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO/c1-2-14-16-10-13(20)8-9-15(16)18(25-11-19(21,22)23)24-17(14)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline has a molecular weight of 365.78 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline is sourced from PubChem (CID 138975138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).