1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene

C14H11BrClF — CID 59450507

IUPAC1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1Br
InChIInChI=1S/C14H11BrClF/c1-2-9-3-4-10(7-13(9)15)12-6-5-11(16)8-14(12)17/h3-8H,2H2,1H3
InChIKeyZANXWDCUOLPYLW-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.47
Rot. Bonds2

About 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene

1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene (PubChem CID 59450507) has the molecular formula C14H11BrClF and a molecular weight of 313.60 g/mol. Its IUPAC name is 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene
PubChem CID59450507
Molecular FormulaC14H11BrClF
Molecular Weight313.60 g/mol
Exact Mass311.97
IUPAC Name1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1Br
InChIInChI=1S/C14H11BrClF/c1-2-9-3-4-10(7-13(9)15)12-6-5-11(16)8-14(12)17/h3-8H,2H2,1H3
InChIKeyZANXWDCUOLPYLW-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene?
The IUPAC name of 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene (CID 59450507) is 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene is CCc1ccc(-c2ccc(Cl)cc2F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene?
The InChIKey is ZANXWDCUOLPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF/c1-2-9-3-4-10(7-13(9)15)12-6-5-11(16)8-14(12)17/h3-8H,2H2,1H3.
What are the key properties of 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene?
1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene has a molecular weight of 313.60 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethylphenyl)-4-chloro-2-fluorobenzene is sourced from PubChem (CID 59450507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).