1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene

C11H3BrF12O — CID 123684675

IUPAC1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1cc(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H3BrF12O/c12-5-1-4(2-6(3-5)25-11(22,23)24)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-3H
InChIKeyLNXQZBVHMJKXCG-UHFFFAOYSA-N
MW459.02 g/mol
LogP6.27
Rot. Bonds3

About 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene

1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene (PubChem CID 123684675) has the molecular formula C11H3BrF12O and a molecular weight of 459.02 g/mol. Its IUPAC name is 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene
PubChem CID123684675
Molecular FormulaC11H3BrF12O
Molecular Weight459.02 g/mol
Exact Mass457.92
IUPAC Name1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1cc(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H3BrF12O/c12-5-1-4(2-6(3-5)25-11(22,23)24)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-3H
InChIKeyLNXQZBVHMJKXCG-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene (CID 123684675) is 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene is FC(F)(F)Oc1cc(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene?
The InChIKey is LNXQZBVHMJKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3BrF12O/c12-5-1-4(2-6(3-5)25-11(22,23)24)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-3H.
What are the key properties of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene?
1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene has a molecular weight of 459.02 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 123684675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).