1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene

C16H6BrF11 — CID 173054694

IUPAC1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
SMILESFc1ccccc1-c1c(Br)cc(C(F)(F)F)cc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H6BrF11/c17-10-6-7(14(20,21)22)5-9(12(10)8-3-1-2-4-11(8)18)13(19,15(23,24)25)16(26,27)28/h1-6H
InChIKeyFWJLHXFCQHICND-UHFFFAOYSA-N
MW487.11 g/mol
LogP7.56
Rot. Bonds2

About 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene

1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene (PubChem CID 173054694) has the molecular formula C16H6BrF11 and a molecular weight of 487.11 g/mol. Its IUPAC name is 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
PubChem CID173054694
Molecular FormulaC16H6BrF11
Molecular Weight487.11 g/mol
Exact Mass485.95
IUPAC Name1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
SMILESFc1ccccc1-c1c(Br)cc(C(F)(F)F)cc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H6BrF11/c17-10-6-7(14(20,21)22)5-9(12(10)8-3-1-2-4-11(8)18)13(19,15(23,24)25)16(26,27)28/h1-6H
InChIKeyFWJLHXFCQHICND-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173054680
2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene
CID 123549410
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 154036830
1-fluoro-2-(2-fluorophenyl)-4-(trifluoromethyl)benzene
CID 46314536
1-bromo-3-fluoro-2-(2-fluorophenyl)benzene
CID 125457696
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 173059734
1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
CID 173059309
1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)benzene
CID 154685385
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
1,5-dibromo-2-(4-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 173054838

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene (CID 173054694) is 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene is Fc1ccccc1-c1c(Br)cc(C(F)(F)F)cc1C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene?
The InChIKey is FWJLHXFCQHICND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6BrF11/c17-10-6-7(14(20,21)22)5-9(12(10)8-3-1-2-4-11(8)18)13(19,15(23,24)25)16(26,27)28/h1-6H.
What are the key properties of 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene?
1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene has a molecular weight of 487.11 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 173054694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).