1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene

C10H12BrFO — CID 91231234

IUPAC1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene
SMILESCOCCc1cc(Br)c(F)cc1C
InChIInChI=1S/C10H12BrFO/c1-7-5-10(12)9(11)6-8(7)3-4-13-2/h5-6H,3-4H2,1-2H3
InChIKeyRKEWJNNIUZVQLZ-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.09
Rot. Bonds3

About 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene

1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene (PubChem CID 91231234) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene
PubChem CID91231234
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene
SMILESCOCCc1cc(Br)c(F)cc1C
InChIInChI=1S/C10H12BrFO/c1-7-5-10(12)9(11)6-8(7)3-4-13-2/h5-6H,3-4H2,1-2H3
InChIKeyRKEWJNNIUZVQLZ-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene?
The IUPAC name of 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene (CID 91231234) is 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene.
What is the SMILES notation for 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene?
The canonical SMILES for 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene is COCCc1cc(Br)c(F)cc1C.
What is the InChIKey of 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene?
The InChIKey is RKEWJNNIUZVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-7-5-10(12)9(11)6-8(7)3-4-13-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene?
1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene has a molecular weight of 247.11 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-5-(2-methoxyethyl)-4-methylbenzene is sourced from PubChem (CID 91231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).