1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene

C12H8BrF9O — CID 98455863

IUPAC1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H8BrF9O/c13-7-1-3-8(4-2-7)23-6-5-9(14,15)10(16,17)11(18,19)12(20,21)22/h1-4H,5-6H2
InChIKeyHPJCEFIINVJLND-UHFFFAOYSA-N
MW419.08 g/mol
LogP5.69
Rot. Bonds6

About 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene

1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene (PubChem CID 98455863) has the molecular formula C12H8BrF9O and a molecular weight of 419.08 g/mol. Its IUPAC name is 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene
PubChem CID98455863
Molecular FormulaC12H8BrF9O
Molecular Weight419.08 g/mol
Exact Mass417.96
IUPAC Name1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H8BrF9O/c13-7-1-3-8(4-2-7)23-6-5-9(14,15)10(16,17)11(18,19)12(20,21)22/h1-4H,5-6H2
InChIKeyHPJCEFIINVJLND-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.08
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
CID 22465771
1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene
CID 162401992
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
CID 54588099
2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
CID 102181116
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
CID 18448872

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene?
The IUPAC name of 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene (CID 98455863) is 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene.
What is the SMILES notation for 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene?
The canonical SMILES for 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene?
The InChIKey is HPJCEFIINVJLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF9O/c13-7-1-3-8(4-2-7)23-6-5-9(14,15)10(16,17)11(18,19)12(20,21)22/h1-4H,5-6H2.
What are the key properties of 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene?
1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene has a molecular weight of 419.08 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene is sourced from PubChem (CID 98455863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).