1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C16H6Br2F10 — CID 173054680

IUPAC1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESFc1ccccc1-c1c(Br)cc(Br)cc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6Br2F10/c17-7-5-9(12(10(18)6-7)8-3-1-2-4-11(8)19)13(20,15(23,24)25)14(21,22)16(26,27)28/h1-6H
InChIKeySXOMGVNAWUAEMF-UHFFFAOYSA-N
MW548.01 g/mol
LogP7.94
Rot. Bonds3

About 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 173054680) has the molecular formula C16H6Br2F10 and a molecular weight of 548.01 g/mol. Its IUPAC name is 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID173054680
Molecular FormulaC16H6Br2F10
Molecular Weight548.01 g/mol
Exact Mass545.87
IUPAC Name1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESFc1ccccc1-c1c(Br)cc(Br)cc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6Br2F10/c17-7-5-9(12(10(18)6-7)8-3-1-2-4-11(8)19)13(20,15(23,24)25)14(21,22)16(26,27)28/h1-6H
InChIKeySXOMGVNAWUAEMF-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 173054694
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 173059734
2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene
CID 173054638
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
CID 173059309
1,5-dibromo-2-(4-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 173054838
1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
CID 173059724
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 154036830
1-bromo-3-fluoro-2-(2-fluorophenyl)benzene
CID 125457696
1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 87301204
1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
CID 173059430
1-bromo-2-[2-(2-fluorophenyl)phenyl]benzene
CID 168811602
2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
CID 174841503

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 173054680) is 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is Fc1ccccc1-c1c(Br)cc(Br)cc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is SXOMGVNAWUAEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2F10/c17-7-5-9(12(10(18)6-7)8-3-1-2-4-11(8)19)13(20,15(23,24)25)14(21,22)16(26,27)28/h1-6H.
What are the key properties of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 548.01 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 173054680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).