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3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol

C26H21ClF3NO2 — CID 141274504

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
SMILESCC(c1ccc(OCc2ccccc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO2/c1-17(21-11-10-20(14-24(21)27)33-16-18-6-3-2-4-7-18)25(32,26(28,29)30)23-9-5-8-19-15-31-13-12-22(19)23/h2-15,17,32H,16H2,1H3
InChIKeyVOGWMWVSNXNONU-UHFFFAOYSA-N
MW471.91 g/mol
LogP7.02
Rot. Bonds6

About 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol

3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol (PubChem CID 141274504) has the molecular formula C26H21ClF3NO2 and a molecular weight of 471.91 g/mol. Its IUPAC name is 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
PubChem CID141274504
Molecular FormulaC26H21ClF3NO2
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
SMILESCC(c1ccc(OCc2ccccc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO2/c1-17(21-11-10-20(14-24(21)27)33-16-18-6-3-2-4-7-18)25(32,26(28,29)30)23-9-5-8-19-15-31-13-12-22(19)23/h2-15,17,32H,16H2,1H3
InChIKeyVOGWMWVSNXNONU-UHFFFAOYSA-N
XLogP7.02
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
The IUPAC name of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol (CID 141274504) is 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
The canonical SMILES for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol is CC(c1ccc(OCc2ccccc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
The InChIKey is VOGWMWVSNXNONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO2/c1-17(21-11-10-20(14-24(21)27)33-16-18-6-3-2-4-7-18)25(32,26(28,29)30)23-9-5-8-19-15-31-13-12-22(19)23/h2-15,17,32H,16H2,1H3.
What are the key properties of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol has a molecular weight of 471.91 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol is sourced from PubChem (CID 141274504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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