1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene

C16H8Br2F6N2O4S — CID 167438260

IUPAC1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)c(CSCc2c(Br)cc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H8Br2F6N2O4S/c17-13-3-7(25(27)28)1-11(15(19,20)21)9(13)5-31-6-10-12(16(22,23)24)2-8(26(29)30)4-14(10)18/h1-4H,5-6H2
InChIKeyWFNRNTNRMQCNIL-UHFFFAOYSA-N
MW598.11 g/mol
LogP7.50
Rot. Bonds6

About 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene

1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene (PubChem CID 167438260) has the molecular formula C16H8Br2F6N2O4S and a molecular weight of 598.11 g/mol. Its IUPAC name is 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
PubChem CID167438260
Molecular FormulaC16H8Br2F6N2O4S
Molecular Weight598.11 g/mol
Exact Mass595.85
IUPAC Name1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)c(CSCc2c(Br)cc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H8Br2F6N2O4S/c17-13-3-7(25(27)28)1-11(15(19,20)21)9(13)5-31-6-10-12(16(22,23)24)2-8(26(29)30)4-14(10)18/h1-4H,5-6H2
InChIKeyWFNRNTNRMQCNIL-UHFFFAOYSA-N
XLogP7.50
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.11
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
2-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
2-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene
CID 175410765
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol
CID 159850751
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene (CID 167438260) is 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(Br)c(CSCc2c(Br)cc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene?
The InChIKey is WFNRNTNRMQCNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2F6N2O4S/c17-13-3-7(25(27)28)1-11(15(19,20)21)9(13)5-31-6-10-12(16(22,23)24)2-8(26(29)30)4-14(10)18/h1-4H,5-6H2.
What are the key properties of 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene?
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene has a molecular weight of 598.11 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 167438260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).