1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene

C10H7BrF6 — CID 79730616

IUPAC1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C(F)(F)C(F)F)c(F)cc1F
InChIInChI=1S/C10H7BrF6/c1-4-2-5(7(13)3-6(4)12)8(11)10(16,17)9(14)15/h2-3,8-9H,1H3
InChIKeyDIGBUNRHPAFRBK-UHFFFAOYSA-N
MW321.06 g/mol
LogP4.61
Rot. Bonds3

About 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene

1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene (PubChem CID 79730616) has the molecular formula C10H7BrF6 and a molecular weight of 321.06 g/mol. Its IUPAC name is 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene
PubChem CID79730616
Molecular FormulaC10H7BrF6
Molecular Weight321.06 g/mol
Exact Mass319.96
IUPAC Name1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C(F)(F)C(F)F)c(F)cc1F
InChIInChI=1S/C10H7BrF6/c1-4-2-5(7(13)3-6(4)12)8(11)10(16,17)9(14)15/h2-3,8-9H,1H3
InChIKeyDIGBUNRHPAFRBK-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene (CID 79730616) is 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene is Cc1cc(C(Br)C(F)(F)C(F)F)c(F)cc1F.
What is the InChIKey of 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene?
The InChIKey is DIGBUNRHPAFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF6/c1-4-2-5(7(13)3-6(4)12)8(11)10(16,17)9(14)15/h2-3,8-9H,1H3.
What are the key properties of 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene?
1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene has a molecular weight of 321.06 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79730616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).