2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol

C13H5BrClF6NO4 — CID 158746039

IUPAC2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1c(O)c(Br)c(F)c(F)c1F.Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H4ClF3O.C6HBrF3NO3/c8-6-2-1-4(12)3-5(6)7(9,10)11;7-1-2(8)3(9)4(10)5(6(1)12)11(13)14/h1-3,12H;12H
InChIKeyIMWYUHYIZHZUDD-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.54
Rot. Bonds1

About 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol

2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol (PubChem CID 158746039) has the molecular formula C13H5BrClF6NO4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol
PubChem CID158746039
Molecular FormulaC13H5BrClF6NO4
Molecular Weight468.53 g/mol
Exact Mass466.90
IUPAC Name2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1c(O)c(Br)c(F)c(F)c1F.Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H4ClF3O.C6HBrF3NO3/c8-6-2-1-4(12)3-5(6)7(9,10)11;7-1-2(8)3(9)4(10)5(6(1)12)11(13)14/h1-3,12H;12H
InChIKeyIMWYUHYIZHZUDD-UHFFFAOYSA-N
XLogP5.54
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol
CID 158938626
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate
CID 69060148
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane
CID 153379650
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol?
The IUPAC name of 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol (CID 158746039) is 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol is O=[N+]([O-])c1c(O)c(Br)c(F)c(F)c1F.Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol?
The InChIKey is IMWYUHYIZHZUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O.C6HBrF3NO3/c8-6-2-1-4(12)3-5(6)7(9,10)11;7-1-2(8)3(9)4(10)5(6(1)12)11(13)14/h1-3,12H;12H.
What are the key properties of 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol?
2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol has a molecular weight of 468.53 g/mol, XLogP of 5.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 158746039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).