2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite

C11H14BrFO — CID 178103435

IUPAC2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite
SMILESCc1cc(CCOF)cc(CBr)c1C
InChIInChI=1S/C11H14BrFO/c1-8-5-10(3-4-14-13)6-11(7-12)9(8)2/h5-6H,3-4,7H2,1-2H3
InChIKeyXPLOJQOEUNVERN-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.64
Rot. Bonds4

About 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite

2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite (PubChem CID 178103435) has the molecular formula C11H14BrFO and a molecular weight of 261.13 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite
PubChem CID178103435
Molecular FormulaC11H14BrFO
Molecular Weight261.13 g/mol
Exact Mass260.02
IUPAC Name2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite
SMILESCc1cc(CCOF)cc(CBr)c1C
InChIInChI=1S/C11H14BrFO/c1-8-5-10(3-4-14-13)6-11(7-12)9(8)2/h5-6H,3-4,7H2,1-2H3
InChIKeyXPLOJQOEUNVERN-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.64
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-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite?
The IUPAC name of 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite (CID 178103435) is 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite.
What is the SMILES notation for 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite?
The canonical SMILES for 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite is Cc1cc(CCOF)cc(CBr)c1C.
What is the InChIKey of 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite?
The InChIKey is XPLOJQOEUNVERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO/c1-8-5-10(3-4-14-13)6-11(7-12)9(8)2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite?
2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite has a molecular weight of 261.13 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4,5-dimethylphenyl]ethyl hypofluorite is sourced from PubChem (CID 178103435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).