1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol

C16H8Br2F8O — CID 158959761

IUPAC1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol
SMILESC=Cc1c(F)c(F)c(Br)c(F)c1F.CC(O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C8H5BrF4O.C8H3BrF4/c1-2(14)3-5(10)7(12)4(9)8(13)6(3)11;1-2-3-5(10)7(12)4(9)8(13)6(3)11/h2,14H,1H3;2H,1H2
InChIKeyJMLULSUPHKHBQS-UHFFFAOYSA-N
MW528.03 g/mol
LogP6.71
Rot. Bonds2

About 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol

1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol (PubChem CID 158959761) has the molecular formula C16H8Br2F8O and a molecular weight of 528.03 g/mol. Its IUPAC name is 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol.

Molecular Properties

Compound Name1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol
PubChem CID158959761
Molecular FormulaC16H8Br2F8O
Molecular Weight528.03 g/mol
Exact Mass525.88
IUPAC Name1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol
SMILESC=Cc1c(F)c(F)c(Br)c(F)c1F.CC(O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C8H5BrF4O.C8H3BrF4/c1-2(14)3-5(10)7(12)4(9)8(13)6(3)11;1-2-3-5(10)7(12)4(9)8(13)6(3)11/h2,14H,1H3;2H,1H2
InChIKeyJMLULSUPHKHBQS-UHFFFAOYSA-N
XLogP6.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

p-Bromobenzhydryl alcohol
CID 98221
1-(4-Bromophenyl)ethanol
CID 95352
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024
1-(4-Bromophenyl)-2-phenylethan-1-ol
CID 10858776
(Perfluorobutyl)-4-bromophenylmethanol
CID 46217842
(r)-(4-Bromophenyl)(phenyl)methanol
CID 778573
(1R)-1-(4-bromophenyl)ethan-1-ol
CID 6950173
1-(4-Bromophenyl)-3,3,3-trifluoropropan-1-ol
CID 53534944
(1S)-1-(4-bromophenyl)-2,2-difluoroethan-1-ol
CID 69269398

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol?
The IUPAC name of 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol (CID 158959761) is 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol.
What is the SMILES notation for 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol?
The canonical SMILES for 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol is C=Cc1c(F)c(F)c(Br)c(F)c1F.CC(O)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol?
The InChIKey is JMLULSUPHKHBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4O.C8H3BrF4/c1-2(14)3-5(10)7(12)4(9)8(13)6(3)11;1-2-3-5(10)7(12)4(9)8(13)6(3)11/h2,14H,1H3;2H,1H2.
What are the key properties of 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol?
1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol has a molecular weight of 528.03 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethenyl-2,3,5,6-tetrafluorobenzene;1-(4-bromo-2,3,5,6-tetrafluorophenyl)ethanol is sourced from PubChem (CID 158959761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).