3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran

C10H5ClF4O — CID 90300157

IUPAC3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran
SMILESFc1cc2c(CCl)coc2cc1C(F)(F)F
InChIInChI=1S/C10H5ClF4O/c11-3-5-4-16-9-2-7(10(13,14)15)8(12)1-6(5)9/h1-2,4H,3H2
InChIKeyMSDYLBVYPGZSKF-UHFFFAOYSA-N
MW252.59 g/mol
LogP4.33
Rot. Bonds1

About 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran

3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran (PubChem CID 90300157) has the molecular formula C10H5ClF4O and a molecular weight of 252.59 g/mol. Its IUPAC name is 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran
PubChem CID90300157
Molecular FormulaC10H5ClF4O
Molecular Weight252.59 g/mol
Exact Mass252.00
IUPAC Name3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran
SMILESFc1cc2c(CCl)coc2cc1C(F)(F)F
InChIInChI=1S/C10H5ClF4O/c11-3-5-4-16-9-2-7(10(13,14)15)8(12)1-6(5)9/h1-2,4H,3H2
InChIKeyMSDYLBVYPGZSKF-UHFFFAOYSA-N
XLogP4.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.59
LogP ≤ 54.33
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 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran (CID 90300157) is 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran is Fc1cc2c(CCl)coc2cc1C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran?
The InChIKey is MSDYLBVYPGZSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF4O/c11-3-5-4-16-9-2-7(10(13,14)15)8(12)1-6(5)9/h1-2,4H,3H2.
What are the key properties of 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran?
3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran has a molecular weight of 252.59 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-fluoro-6-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 90300157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).