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

C13H12ClF5O — CID 107294225

IUPAC5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C13H12ClF5O/c1-11(2)6-20-9-4-3-7(5-8(9)11)10(14)12(15,16)13(17,18)19/h3-5,10H,6H2,1-2H3
InChIKeyMMKQNYYXLQEMSB-UHFFFAOYSA-N
MW314.68 g/mol
LogP4.83
Rot. Bonds2

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

5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294225) has the molecular formula C13H12ClF5O and a molecular weight of 314.68 g/mol. Its IUPAC name is 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294225
Molecular FormulaC13H12ClF5O
Molecular Weight314.68 g/mol
Exact Mass314.05
IUPAC Name5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C13H12ClF5O/c1-11(2)6-20-9-4-3-7(5-8(9)11)10(14)12(15,16)13(17,18)19/h3-5,10H,6H2,1-2H3
InChIKeyMMKQNYYXLQEMSB-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085332
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294360
5-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294572
(5-chloro-2-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294047

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran (CID 107294225) is 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)C(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is MMKQNYYXLQEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF5O/c1-11(2)6-20-9-4-3-7(5-8(9)11)10(14)12(15,16)13(17,18)19/h3-5,10H,6H2,1-2H3.
What are the key properties of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran?
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 314.68 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).