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;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

C44H18BrClF28N2O2 — CID 157069287

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;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([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H3F7.C8H3F4N.C7H3BrF4.C7H3ClF4.C7H3F5.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;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;3*1H3;1H3
InChIKeyACFVPBCYYUQSGX-UHFFFAOYSA-N
MW1253.94 g/mol
LogP17.66
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;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;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 157069287) has the molecular formula C44H18BrClF28N2O2 and a molecular weight of 1253.94 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;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;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 CID157069287
Molecular FormulaC44H18BrClF28N2O2
Molecular Weight1253.94 g/mol
Exact Mass1251.98
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;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([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H3F7.C8H3F4N.C7H3BrF4.C7H3ClF4.C7H3F5.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;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;3*1H3;1H3
InChIKeyACFVPBCYYUQSGX-UHFFFAOYSA-N
XLogP17.66
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.94
LogP ≤ 517.66
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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;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 with MolForge

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Related Compounds

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
3-chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile
CID 21466910
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 167515077
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
1,3-dichloro-2,4,5-trifluoro-6-(trifluoromethyl)benzene
CID 71406765
2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile
CID 171055694

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;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;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 157069287) 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;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;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;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([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;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 ACFVPBCYYUQSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F7.C8H3F4N.C7H3BrF4.C7H3ClF4.C7H3F5.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;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;3*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;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;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 1253.94 g/mol, XLogP of 17.66, 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;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 157069287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).