(3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone

C13H10BrFO3 — CID 113461643

IUPAC(3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)c2cc(F)cc(Br)c2)o1
InChIInChI=1S/C13H10BrFO3/c1-17-7-11-2-3-12(18-11)13(16)8-4-9(14)6-10(15)5-8/h2-6H,7H2,1H3
InChIKeyUPYRIOAHGYALDU-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.56
Rot. Bonds4

About (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone

(3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone (PubChem CID 113461643) has the molecular formula C13H10BrFO3 and a molecular weight of 313.12 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone
PubChem CID113461643
Molecular FormulaC13H10BrFO3
Molecular Weight313.12 g/mol
Exact Mass311.98
IUPAC Name(3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)c2cc(F)cc(Br)c2)o1
InChIInChI=1S/C13H10BrFO3/c1-17-7-11-2-3-12(18-11)13(16)8-4-9(14)6-10(15)5-8/h2-6H,7H2,1H3
InChIKeyUPYRIOAHGYALDU-UHFFFAOYSA-N
XLogP3.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone (CID 113461643) is (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone is COCc1ccc(C(=O)c2cc(F)cc(Br)c2)o1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
The InChIKey is UPYRIOAHGYALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO3/c1-17-7-11-2-3-12(18-11)13(16)8-4-9(14)6-10(15)5-8/h2-6H,7H2,1H3.
What are the key properties of (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
(3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone has a molecular weight of 313.12 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[5-(methoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 113461643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).