1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene

C10H7BrF6 — CID 166443349

IUPAC1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene
SMILESFC(F)(F)CC(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H7BrF6/c11-7-3-1-2-6(4-7)8(10(15,16)17)5-9(12,13)14/h1-4,8H,5H2
InChIKeyUARQXXFIXZNCLG-UHFFFAOYSA-N
MW321.06 g/mol
LogP5.05
Rot. Bonds2

About 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene

1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene (PubChem CID 166443349) has the molecular formula C10H7BrF6 and a molecular weight of 321.06 g/mol. Its IUPAC name is 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene
PubChem CID166443349
Molecular FormulaC10H7BrF6
Molecular Weight321.06 g/mol
Exact Mass319.96
IUPAC Name1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene
SMILESFC(F)(F)CC(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H7BrF6/c11-7-3-1-2-6(4-7)8(10(15,16)17)5-9(12,13)14/h1-4,8H,5H2
InChIKeyUARQXXFIXZNCLG-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.06
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-Bromobiphenyl
CID 16449
3,3'-Dibromobiphenyl
CID 153987
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
1-Bromo-3-isopropylbenzene
CID 138499
1-Bromo-3-tert-butylbenzene
CID 343798
Benzene, 1-bromo-3-(trifluoromethyl)-
CID 9817
1-Bromo-4-isopropylbenzene
CID 11462
Benzene, 1-bromo-4-(trifluoromethyl)-
CID 67872
3-Bromo-4-fluorotoluene
CID 96745
1-Bromo-4-(difluoromethyl)benzene
CID 2761183
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
CID 4198863

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene (CID 166443349) is 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene is FC(F)(F)CC(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene?
The InChIKey is UARQXXFIXZNCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF6/c11-7-3-1-2-6(4-7)8(10(15,16)17)5-9(12,13)14/h1-4,8H,5H2.
What are the key properties of 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene?
1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene has a molecular weight of 321.06 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1,1,4,4,4-hexafluorobutan-2-yl)benzene is sourced from PubChem (CID 166443349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).