1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene

C13H4Br2F8 — CID 175211814

IUPAC1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene
SMILESCC1(c2c(F)c(F)c(Br)c(F)c2F)C(F)=C(F)C(Br)=C(F)C1F
InChIInChI=1S/C13H4Br2F8/c1-13(11(22)9(20)4(15)10(21)12(13)23)2-5(16)7(18)3(14)8(19)6(2)17/h11H,1H3
InChIKeyGXQQUXPQEAJXDB-UHFFFAOYSA-N
MW471.97 g/mol
LogP6.34
Rot. Bonds1

About 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene

1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene (PubChem CID 175211814) has the molecular formula C13H4Br2F8 and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene
PubChem CID175211814
Molecular FormulaC13H4Br2F8
Molecular Weight471.97 g/mol
Exact Mass469.86
IUPAC Name1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene
SMILESCC1(c2c(F)c(F)c(Br)c(F)c2F)C(F)=C(F)C(Br)=C(F)C1F
InChIInChI=1S/C13H4Br2F8/c1-13(11(22)9(20)4(15)10(21)12(13)23)2-5(16)7(18)3(14)8(19)6(2)17/h11H,1H3
InChIKeyGXQQUXPQEAJXDB-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
CID 117112363
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutan-1-amine
CID 117112984
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
CID 87457293
CID 87457293
4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 69458354
1-bromo-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene
CID 4282953
9,10-dibromo-1,2,3,4,5,6,7,8-octafluoroanthracene
CID 91225361
(2,3,4,5,6-pentafluoro-1-methylcyclohexa-2,4-dien-1-yl)-bis(2,3,4,5,6-pentafluorophenoxy)borane
CID 141371951
1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane
CID 143571821
bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 141331157
1-(3-bromo-2-fluoro-6-methylphenyl)cyclopropan-1-ol
CID 84802774
2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene
CID 143125257

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene (CID 175211814) is 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene is CC1(c2c(F)c(F)c(Br)c(F)c2F)C(F)=C(F)C(Br)=C(F)C1F.
What is the InChIKey of 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene?
The InChIKey is GXQQUXPQEAJXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Br2F8/c1-13(11(22)9(20)4(15)10(21)12(13)23)2-5(16)7(18)3(14)8(19)6(2)17/h11H,1H3.
What are the key properties of 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene?
1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene has a molecular weight of 471.97 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 175211814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).