6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran

C12H12ClF3O — CID 175024629

IUPAC6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran
SMILESFC(F)(F)CCCC1OCc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClF3O/c13-9-4-3-8-7-17-11(10(8)6-9)2-1-5-12(14,15)16/h3-4,6,11H,1-2,5,7H2
InChIKeyJQWGMTDYPXXEHI-UHFFFAOYSA-N
MW264.67 g/mol
LogP4.64
Rot. Bonds3

About 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran

6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran (PubChem CID 175024629) has the molecular formula C12H12ClF3O and a molecular weight of 264.67 g/mol. Its IUPAC name is 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran
PubChem CID175024629
Molecular FormulaC12H12ClF3O
Molecular Weight264.67 g/mol
Exact Mass264.05
IUPAC Name6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran
SMILESFC(F)(F)CCCC1OCc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClF3O/c13-9-4-3-8-7-17-11(10(8)6-9)2-1-5-12(14,15)16/h3-4,6,11H,1-2,5,7H2
InChIKeyJQWGMTDYPXXEHI-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran (CID 175024629) is 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran is FC(F)(F)CCCC1OCc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran?
The InChIKey is JQWGMTDYPXXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O/c13-9-4-3-8-7-17-11(10(8)6-9)2-1-5-12(14,15)16/h3-4,6,11H,1-2,5,7H2.
What are the key properties of 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran?
6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran has a molecular weight of 264.67 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 175024629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).