5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one

C16H9ClF4O2 — CID 118526445

IUPAC5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(c2ccccc2C(F)(F)F)c2cc(CCl)c(F)cc21
InChIInChI=1S/C16H9ClF4O2/c17-7-8-5-10-11(6-13(8)18)15(22)23-14(10)9-3-1-2-4-12(9)16(19,20)21/h1-6,14H,7H2
InChIKeyVOMHYOITNBFBFO-UHFFFAOYSA-N
MW344.69 g/mol
LogP4.84
Rot. Bonds2

About 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one

5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one (PubChem CID 118526445) has the molecular formula C16H9ClF4O2 and a molecular weight of 344.69 g/mol. Its IUPAC name is 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one
PubChem CID118526445
Molecular FormulaC16H9ClF4O2
Molecular Weight344.69 g/mol
Exact Mass344.02
IUPAC Name5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(c2ccccc2C(F)(F)F)c2cc(CCl)c(F)cc21
InChIInChI=1S/C16H9ClF4O2/c17-7-8-5-10-11(6-13(8)18)15(22)23-14(10)9-3-1-2-4-12(9)16(19,20)21/h1-6,14H,7H2
InChIKeyVOMHYOITNBFBFO-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-1,2-dihydroindene
CID 118526276
[6-fluoro-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-7-yl]methanol
CID 118526465
2-(chloromethyl)-4-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134627746
4-chloro-2-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 118816855
4-(chloromethyl)-1-fluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 94297138
7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
CID 13068343
3-(2,4-difluorophenyl)-5-methyl-3H-2-benzofuran-1-one
CID 154715728
[1,1,6-trifluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]methanol
CID 118526363
3-[4-chloro-3-(trifluoromethyl)anilino]-3H-2-benzofuran-1-one
CID 5141203
2-[2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
CID 142784988
1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118850748
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81415107

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one (CID 118526445) is 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one is O=C1OC(c2ccccc2C(F)(F)F)c2cc(CCl)c(F)cc21.
What is the InChIKey of 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one?
The InChIKey is VOMHYOITNBFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4O2/c17-7-8-5-10-11(6-13(8)18)15(22)23-14(10)9-3-1-2-4-12(9)16(19,20)21/h1-6,14H,7H2.
What are the key properties of 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one?
5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one has a molecular weight of 344.69 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 118526445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).