1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene

C24H30BrF — CID 157326313

IUPAC1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene
SMILESCC(C)(C)/C=C/c1cccc(Br)c1.CC(C)(C)/C=C/c1cccc(F)c1
InChIInChI=1S/C12H15Br.C12H15F/c2*1-12(2,3)8-7-10-5-4-6-11(13)9-10/h2*4-9H,1-3H3/b2*8-7+
InChIKeyBETLXHPFWWONCX-ONYUMSKCSA-N
MW417.41 g/mol
LogP8.39
Rot. Bonds2

About 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene

1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene (PubChem CID 157326313) has the molecular formula C24H30BrF and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene
PubChem CID157326313
Molecular FormulaC24H30BrF
Molecular Weight417.41 g/mol
Exact Mass416.15
IUPAC Name1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene
SMILESCC(C)(C)/C=C/c1cccc(Br)c1.CC(C)(C)/C=C/c1cccc(F)c1
InChIInChI=1S/C12H15Br.C12H15F/c2*1-12(2,3)8-7-10-5-4-6-11(13)9-10/h2*4-9H,1-3H3/b2*8-7+
InChIKeyBETLXHPFWWONCX-ONYUMSKCSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3-[3,3-difluoro-3-(4-fluorophenyl)prop-1-enyl]benzene
CID 168738433
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 59987342
1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene
CID 10769896
1-bromo-3-fluorobenzene;sulfane
CID 174932611
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
1-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]benzene
CID 11148621
1-bromo-3-[(Z)-2-(4-bromophenyl)ethenyl]benzene
CID 67720671
1-bromo-3-[(Z)-2-methoxyethenyl]benzene
CID 172866620
1-bromo-3-[(E)-but-1-enyl]benzene
CID 22159609
1-bromo-3-[(E)-2-methoxyethenyl]benzene
CID 67543608
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene
CID 158437299

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene?
The IUPAC name of 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene (CID 157326313) is 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene?
The canonical SMILES for 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene is CC(C)(C)/C=C/c1cccc(Br)c1.CC(C)(C)/C=C/c1cccc(F)c1.
What is the InChIKey of 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene?
The InChIKey is BETLXHPFWWONCX-ONYUMSKCSA-N. The full InChI is InChI=1S/C12H15Br.C12H15F/c2*1-12(2,3)8-7-10-5-4-6-11(13)9-10/h2*4-9H,1-3H3/b2*8-7+.
What are the key properties of 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene?
1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene has a molecular weight of 417.41 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(E)-3,3-dimethylbut-1-enyl]benzene;1-[(E)-3,3-dimethylbut-1-enyl]-3-fluorobenzene is sourced from PubChem (CID 157326313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).