2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan

C13H12ClFO — CID 65296654

IUPAC2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan
SMILESCc1cc(C(Cl)c2ccco2)cc(C)c1F
InChIInChI=1S/C13H12ClFO/c1-8-6-10(7-9(2)13(8)15)12(14)11-4-3-5-16-11/h3-7,12H,1-2H3
InChIKeyKCAIHRZOXFFLEV-UHFFFAOYSA-N
MW238.69 g/mol
LogP4.36
Rot. Bonds2

About 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan

2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan (PubChem CID 65296654) has the molecular formula C13H12ClFO and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan.

Molecular Properties

Compound Name2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan
PubChem CID65296654
Molecular FormulaC13H12ClFO
Molecular Weight238.69 g/mol
Exact Mass238.06
IUPAC Name2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan
SMILESCc1cc(C(Cl)c2ccco2)cc(C)c1F
InChIInChI=1S/C13H12ClFO/c1-8-6-10(7-9(2)13(8)15)12(14)11-4-3-5-16-11/h3-7,12H,1-2H3
InChIKeyKCAIHRZOXFFLEV-UHFFFAOYSA-N
XLogP4.36
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 54.36
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 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan?
The IUPAC name of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan (CID 65296654) is 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan.
What is the SMILES notation for 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan?
The canonical SMILES for 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan is Cc1cc(C(Cl)c2ccco2)cc(C)c1F.
What is the InChIKey of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan?
The InChIKey is KCAIHRZOXFFLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO/c1-8-6-10(7-9(2)13(8)15)12(14)11-4-3-5-16-11/h3-7,12H,1-2H3.
What are the key properties of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan?
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan has a molecular weight of 238.69 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan is sourced from PubChem (CID 65296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).