3-bromo-4-nitro-5-(trifluoromethyl)phenol

C7H3BrF3NO3 — CID 131259234

IUPAC3-bromo-4-nitro-5-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1c(Br)cc(O)cc1C(F)(F)F
InChIInChI=1S/C7H3BrF3NO3/c8-5-2-3(13)1-4(7(9,10)11)6(5)12(14)15/h1-2,13H
InChIKeyCIIDBYAVYKFQAH-UHFFFAOYSA-N
MW286.00 g/mol
LogP3.08
Rot. Bonds1

About 3-bromo-4-nitro-5-(trifluoromethyl)phenol

3-bromo-4-nitro-5-(trifluoromethyl)phenol (PubChem CID 131259234) has the molecular formula C7H3BrF3NO3 and a molecular weight of 286.00 g/mol. Its IUPAC name is 3-bromo-4-nitro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-bromo-4-nitro-5-(trifluoromethyl)phenol
PubChem CID131259234
Molecular FormulaC7H3BrF3NO3
Molecular Weight286.00 g/mol
Exact Mass284.92
IUPAC Name3-bromo-4-nitro-5-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1c(Br)cc(O)cc1C(F)(F)F
InChIInChI=1S/C7H3BrF3NO3/c8-5-2-3(13)1-4(7(9,10)11)6(5)12(14)15/h1-2,13H
InChIKeyCIIDBYAVYKFQAH-UHFFFAOYSA-N
XLogP3.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.00
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
4-nitro-3-(trifluoromethyl)naphthalen-1-ol
CID 162194943
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol
CID 158746039
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 4077912
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-bromo-4-nitro-5-(trifluoromethyl)phenol (CID 131259234) is 3-bromo-4-nitro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-bromo-4-nitro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-bromo-4-nitro-5-(trifluoromethyl)phenol is O=[N+]([O-])c1c(Br)cc(O)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-4-nitro-5-(trifluoromethyl)phenol?
The InChIKey is CIIDBYAVYKFQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO3/c8-5-2-3(13)1-4(7(9,10)11)6(5)12(14)15/h1-2,13H.
What are the key properties of 3-bromo-4-nitro-5-(trifluoromethyl)phenol?
3-bromo-4-nitro-5-(trifluoromethyl)phenol has a molecular weight of 286.00 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 131259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).