1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene

C13H9BrF2S — CID 10495514

IUPAC1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene
SMILESCSc1ccc(-c2cc(F)c(F)cc2Br)cc1
InChIInChI=1S/C13H9BrF2S/c1-17-9-4-2-8(3-5-9)10-6-12(15)13(16)7-11(10)14/h2-7H,1H3
InChIKeyFKPSABKUCBYHFB-UHFFFAOYSA-N
MW315.18 g/mol
LogP5.12
Rot. Bonds2

About 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene

1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene (PubChem CID 10495514) has the molecular formula C13H9BrF2S and a molecular weight of 315.18 g/mol. Its IUPAC name is 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene
PubChem CID10495514
Molecular FormulaC13H9BrF2S
Molecular Weight315.18 g/mol
Exact Mass313.96
IUPAC Name1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene
SMILESCSc1ccc(-c2cc(F)c(F)cc2Br)cc1
InChIInChI=1S/C13H9BrF2S/c1-17-9-4-2-8(3-5-9)10-6-12(15)13(16)7-11(10)14/h2-7H,1H3
InChIKeyFKPSABKUCBYHFB-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.18
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene?
The IUPAC name of 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene (CID 10495514) is 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene is CSc1ccc(-c2cc(F)c(F)cc2Br)cc1.
What is the InChIKey of 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene?
The InChIKey is FKPSABKUCBYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2S/c1-17-9-4-2-8(3-5-9)10-6-12(15)13(16)7-11(10)14/h2-7H,1H3.
What are the key properties of 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene?
1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene has a molecular weight of 315.18 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluoro-2-(4-methylsulfanylphenyl)benzene is sourced from PubChem (CID 10495514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).