1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene

C51H21BrClF32IN2O2 — CID 157180996

IUPAC1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene
SMILESCc1c(F)c(F)c(Br)c(F)c1F.Cc1c(F)c(F)c(C#N)c(F)c1F.Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1c(F)c(F)c(Cl)c(F)c1F.Cc1c(F)c(F)c(F)c(F)c1F.Cc1c(F)c(F)c(I)c(F)c1F.Cc1c(F)c(F)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H3F7.C8H3F4N.C7H3BrF4.C7H3ClF4.C7H3F5.C7H3F4I.C7H3F4NO2/c1-2-4(9)6(11)3(8(13,14)15)7(12)5(2)10;1-3-5(9)7(11)4(2-13)8(12)6(3)10;2*1-2-4(9)6(11)3(8)7(12)5(2)10;2*1-2-3(8)5(10)7(12)6(11)4(2)9;1-2-3(8)5(10)7(12(13)14)6(11)4(2)9/h1H3;1H3;4*1H3;1H3
InChIKeyAOOJZQWFZQKFNS-UHFFFAOYSA-N
MW1543.94 g/mol
LogP20.82
Rot. Bonds1

About 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene

1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene (PubChem CID 157180996) has the molecular formula C51H21BrClF32IN2O2 and a molecular weight of 1543.94 g/mol. Its IUPAC name is 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene
PubChem CID157180996
Molecular FormulaC51H21BrClF32IN2O2
Molecular Weight1543.94 g/mol
Exact Mass1541.90
IUPAC Name1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene
SMILESCc1c(F)c(F)c(Br)c(F)c1F.Cc1c(F)c(F)c(C#N)c(F)c1F.Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1c(F)c(F)c(Cl)c(F)c1F.Cc1c(F)c(F)c(F)c(F)c1F.Cc1c(F)c(F)c(I)c(F)c1F.Cc1c(F)c(F)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H3F7.C8H3F4N.C7H3BrF4.C7H3ClF4.C7H3F5.C7H3F4I.C7H3F4NO2/c1-2-4(9)6(11)3(8(13,14)15)7(12)5(2)10;1-3-5(9)7(11)4(2-13)8(12)6(3)10;2*1-2-4(9)6(11)3(8)7(12)5(2)10;2*1-2-3(8)5(10)7(12)6(11)4(2)9;1-2-3(8)5(10)7(12(13)14)6(11)4(2)9/h1H3;1H3;4*1H3;1H3
InChIKeyAOOJZQWFZQKFNS-UHFFFAOYSA-N
XLogP20.82
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001543.94
LogP ≤ 520.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene (CID 157180996) is 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene is Cc1c(F)c(F)c(Br)c(F)c1F.Cc1c(F)c(F)c(C#N)c(F)c1F.Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1c(F)c(F)c(Cl)c(F)c1F.Cc1c(F)c(F)c(F)c(F)c1F.Cc1c(F)c(F)c(I)c(F)c1F.Cc1c(F)c(F)c([N+](=O)[O-])c(F)c1F.
What is the InChIKey of 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene?
The InChIKey is AOOJZQWFZQKFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F7.C8H3F4N.C7H3BrF4.C7H3ClF4.C7H3F5.C7H3F4I.C7H3F4NO2/c1-2-4(9)6(11)3(8(13,14)15)7(12)5(2)10;1-3-5(9)7(11)4(2-13)8(12)6(3)10;2*1-2-4(9)6(11)3(8)7(12)5(2)10;2*1-2-3(8)5(10)7(12)6(11)4(2)9;1-2-3(8)5(10)7(12(13)14)6(11)4(2)9/h1H3;1H3;4*1H3;1H3.
What are the key properties of 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene?
1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene has a molecular weight of 1543.94 g/mol, XLogP of 20.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,4,5-tetrafluoro-3-iodo-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene is sourced from PubChem (CID 157180996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).