3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran

C13H11ClF2O — CID 61084772

IUPAC3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran
SMILESCc1cc(C(Cl)c2ccc(F)c(F)c2)c(C)o1
InChIInChI=1S/C13H11ClF2O/c1-7-5-10(8(2)17-7)13(14)9-3-4-11(15)12(16)6-9/h3-6,13H,1-2H3
InChIKeyZWDJTWDELMWRHT-UHFFFAOYSA-N
MW256.68 g/mol
LogP4.50
Rot. Bonds2

About 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran

3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran (PubChem CID 61084772) has the molecular formula C13H11ClF2O and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran.

Molecular Properties

Compound Name3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran
PubChem CID61084772
Molecular FormulaC13H11ClF2O
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran
SMILESCc1cc(C(Cl)c2ccc(F)c(F)c2)c(C)o1
InChIInChI=1S/C13H11ClF2O/c1-7-5-10(8(2)17-7)13(14)9-3-4-11(15)12(16)6-9/h3-6,13H,1-2H3
InChIKeyZWDJTWDELMWRHT-UHFFFAOYSA-N
XLogP4.50
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro-(2,4-difluorophenyl)methyl]-2,5-dimethylfuran
CID 61084571
2-[chloro-(3,4-difluorophenyl)methyl]-4-fluoro-1-methylbenzene
CID 63431490
3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran
CID 63432646
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
1-[chloro-(3,4-difluorophenyl)methyl]-2,3-dimethylbenzene
CID 63431750
1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429317
5-[chloro-(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447745
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
(3-bromo-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methanol
CID 79747617
2-chloro-1-[chloro-(3,4-difluorophenyl)methyl]-4-methoxybenzene
CID 63434674
1,3-dichloro-5-[chloro-(3,4-difluorophenyl)methyl]benzene
CID 63431317
1-bromo-2-[chloro-(3,4-difluorophenyl)methyl]-4-fluorobenzene
CID 55200230

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran?
The IUPAC name of 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran (CID 61084772) is 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran.
What is the SMILES notation for 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran?
The canonical SMILES for 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran is Cc1cc(C(Cl)c2ccc(F)c(F)c2)c(C)o1.
What is the InChIKey of 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran?
The InChIKey is ZWDJTWDELMWRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O/c1-7-5-10(8(2)17-7)13(14)9-3-4-11(15)12(16)6-9/h3-6,13H,1-2H3.
What are the key properties of 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran?
3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran has a molecular weight of 256.68 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran is sourced from PubChem (CID 61084772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).