1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol

C23H15Br3Cl3F9N2O3 — CID 159850751

IUPAC1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol
SMILESCCO.FC(F)(F)c1cccc(Br)c1Cl.Nc1cc(Br)c(Cl)c(C(F)(F)F)c1.O=[N+]([O-])c1cc(Br)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H2BrClF3NO2.C7H4BrClF3N.C7H3BrClF3.C2H6O/c8-5-2-3(13(14)15)1-4(6(5)9)7(10,11)12;8-5-2-3(13)1-4(6(5)9)7(10,11)12;8-5-3-1-2-4(6(5)9)7(10,11)12;1-2-3/h1-2H;1-2H,13H2;1-3H;3H,2H2,1H3
InChIKeyNPXACYQXWBWFSP-UHFFFAOYSA-N
MW884.44 g/mol
LogP11.85
Rot. Bonds1

About 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol

1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol (PubChem CID 159850751) has the molecular formula C23H15Br3Cl3F9N2O3 and a molecular weight of 884.44 g/mol. Its IUPAC name is 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol.

Molecular Properties

Compound Name1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol
PubChem CID159850751
Molecular FormulaC23H15Br3Cl3F9N2O3
Molecular Weight884.44 g/mol
Exact Mass879.76
IUPAC Name1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol
SMILESCCO.FC(F)(F)c1cccc(Br)c1Cl.Nc1cc(Br)c(Cl)c(C(F)(F)F)c1.O=[N+]([O-])c1cc(Br)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H2BrClF3NO2.C7H4BrClF3N.C7H3BrClF3.C2H6O/c8-5-2-3(13(14)15)1-4(6(5)9)7(10,11)12;8-5-2-3(13)1-4(6(5)9)7(10,11)12;8-5-3-1-2-4(6(5)9)7(10,11)12;1-2-3/h1-2H;1-2H,13H2;1-3H;3H,2H2,1H3
InChIKeyNPXACYQXWBWFSP-UHFFFAOYSA-N
XLogP11.85
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.44
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
CID 167438260
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
3,4-dibromo-5-(trifluoromethyl)aniline
CID 121228150
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline
CID 161377487
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
2-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
CID 114308438

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol?
The IUPAC name of 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) is 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol.
What is the SMILES notation for 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol?
The canonical SMILES for 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol is CCO.FC(F)(F)c1cccc(Br)c1Cl.Nc1cc(Br)c(Cl)c(C(F)(F)F)c1.O=[N+]([O-])c1cc(Br)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol?
The InChIKey is NPXACYQXWBWFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClF3NO2.C7H4BrClF3N.C7H3BrClF3.C2H6O/c8-5-2-3(13(14)15)1-4(6(5)9)7(10,11)12;8-5-2-3(13)1-4(6(5)9)7(10,11)12;8-5-3-1-2-4(6(5)9)7(10,11)12;1-2-3/h1-2H;1-2H,13H2;1-3H;3H,2H2,1H3.
What are the key properties of 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol?
1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol has a molecular weight of 884.44 g/mol, XLogP of 11.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol is sourced from PubChem (CID 159850751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).