5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran

C12H12ClF3O — CID 55061822

IUPAC5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)C(F)(F)F)ccc2O1
InChIInChI=1S/C12H12ClF3O/c1-11(2)6-8-5-7(3-4-9(8)17-11)10(13)12(14,15)16/h3-5,10H,6H2,1-2H3
InChIKeyUFARQTUUECZYND-UHFFFAOYSA-N
MW264.67 g/mol
LogP4.24
Rot. Bonds1

About 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran

5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 55061822) has the molecular formula C12H12ClF3O and a molecular weight of 264.67 g/mol. Its IUPAC name is 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID55061822
Molecular FormulaC12H12ClF3O
Molecular Weight264.67 g/mol
Exact Mass264.05
IUPAC Name5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)C(F)(F)F)ccc2O1
InChIInChI=1S/C12H12ClF3O/c1-11(2)6-8-5-7(3-4-9(8)17-11)10(13)12(14,15)16/h3-5,10H,6H2,1-2H3
InChIKeyUFARQTUUECZYND-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran (CID 55061822) is 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)C(F)(F)F)ccc2O1.
What is the InChIKey of 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is UFARQTUUECZYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O/c1-11(2)6-8-5-7(3-4-9(8)17-11)10(13)12(14,15)16/h3-5,10H,6H2,1-2H3.
What are the key properties of 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran?
5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 264.67 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 55061822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).