5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran

C20H19F3O — CID 175426403

IUPAC5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran
SMILESCC(C)(C)c1ccc2oc(C(F)C(F)F)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H19F3O/c1-20(2,3)13-9-10-15-14(11-13)16(12-7-5-4-6-8-12)18(24-15)17(21)19(22)23/h4-11,17,19H,1-3H3
InChIKeyOLRJTHYZALEZAX-UHFFFAOYSA-N
MW332.37 g/mol
LogP6.67
Rot. Bonds3

About 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran

5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran (PubChem CID 175426403) has the molecular formula C20H19F3O and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran.

Molecular Properties

Compound Name5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran
PubChem CID175426403
Molecular FormulaC20H19F3O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran
SMILESCC(C)(C)c1ccc2oc(C(F)C(F)F)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H19F3O/c1-20(2,3)13-9-10-15-14(11-13)16(12-7-5-4-6-8-12)18(24-15)17(21)19(22)23/h4-11,17,19H,1-3H3
InChIKeyOLRJTHYZALEZAX-UHFFFAOYSA-N
XLogP6.67
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran?
The IUPAC name of 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran (CID 175426403) is 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran.
What is the SMILES notation for 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran?
The canonical SMILES for 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran is CC(C)(C)c1ccc2oc(C(F)C(F)F)c(-c3ccccc3)c2c1.
What is the InChIKey of 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran?
The InChIKey is OLRJTHYZALEZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O/c1-20(2,3)13-9-10-15-14(11-13)16(12-7-5-4-6-8-12)18(24-15)17(21)19(22)23/h4-11,17,19H,1-3H3.
What are the key properties of 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran?
5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran has a molecular weight of 332.37 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-phenyl-2-(1,2,2-trifluoroethyl)-1-benzofuran is sourced from PubChem (CID 175426403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).