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

C20H15ClF3NO — CID 138975139

IUPAC6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESC=CCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C20H15ClF3NO/c1-2-6-15-17-11-14(21)9-10-16(17)19(26-12-20(22,23)24)25-18(15)13-7-4-3-5-8-13/h2-5,7-11H,1,6,12H2
InChIKeyUJIAPRCPQOFXOY-UHFFFAOYSA-N
MW377.79 g/mol
LogP6.22
Rot. Bonds5

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

6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline (PubChem CID 138975139) has the molecular formula C20H15ClF3NO and a molecular weight of 377.79 g/mol. Its IUPAC name is 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline.

Molecular Properties

Compound Name6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline
PubChem CID138975139
Molecular FormulaC20H15ClF3NO
Molecular Weight377.79 g/mol
Exact Mass377.08
IUPAC Name6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESC=CCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C20H15ClF3NO/c1-2-6-15-17-11-14(21)9-10-16(17)19(26-12-20(22,23)24)25-18(15)13-7-4-3-5-8-13/h2-5,7-11H,1,6,12H2
InChIKeyUJIAPRCPQOFXOY-UHFFFAOYSA-N
XLogP6.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.79
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The IUPAC name of 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline (CID 138975139) is 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline.
What is the SMILES notation for 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The canonical SMILES for 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline is C=CCc1c(-c2ccccc2)nc(OCC(F)(F)F)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
The InChIKey is UJIAPRCPQOFXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO/c1-2-6-15-17-11-14(21)9-10-16(17)19(26-12-20(22,23)24)25-18(15)13-7-4-3-5-8-13/h2-5,7-11H,1,6,12H2.
What are the key properties of 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline?
6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline has a molecular weight of 377.79 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline is sourced from PubChem (CID 138975139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).