5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

C16H12ClF3O — CID 65100289

IUPAC5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)c3c(F)cc(F)cc3F)ccc2O1
InChIInChI=1S/C16H12ClF3O/c1-8-4-10-5-9(2-3-14(10)21-8)16(17)15-12(19)6-11(18)7-13(15)20/h2-3,5-8,16H,4H2,1H3
InChIKeyMKKCTWIYRFVKMT-UHFFFAOYSA-N
MW312.72 g/mol
LogP4.76
Rot. Bonds2

About 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 65100289) has the molecular formula C16H12ClF3O and a molecular weight of 312.72 g/mol. Its IUPAC name is 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID65100289
Molecular FormulaC16H12ClF3O
Molecular Weight312.72 g/mol
Exact Mass312.05
IUPAC Name5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)c3c(F)cc(F)cc3F)ccc2O1
InChIInChI=1S/C16H12ClF3O/c1-8-4-10-5-9(2-3-14(10)21-8)16(17)15-12(19)6-11(18)7-13(15)20/h2-3,5-8,16H,4H2,1H3
InChIKeyMKKCTWIYRFVKMT-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 54.76
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-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 65100289) is 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Cl)c3c(F)cc(F)cc3F)ccc2O1.
What is the InChIKey of 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is MKKCTWIYRFVKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O/c1-8-4-10-5-9(2-3-14(10)21-8)16(17)15-12(19)6-11(18)7-13(15)20/h2-3,5-8,16H,4H2,1H3.
What are the key properties of 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 312.72 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 65100289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).