(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate

C15H9BrF3NO4 — CID 159471385

IUPAC(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1ccc(Br)c(C(F)(F)F)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9BrF3NO4/c16-13-6-1-9(7-12(13)15(17,18)19)8-14(21)24-11-4-2-10(3-5-11)20(22)23/h1-7H,8H2
InChIKeyAZXJQWROGQUKDG-UHFFFAOYSA-N
MW404.14 g/mol
LogP4.52
Rot. Bonds4

About (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate

(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate (PubChem CID 159471385) has the molecular formula C15H9BrF3NO4 and a molecular weight of 404.14 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
PubChem CID159471385
Molecular FormulaC15H9BrF3NO4
Molecular Weight404.14 g/mol
Exact Mass402.97
IUPAC Name(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1ccc(Br)c(C(F)(F)F)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9BrF3NO4/c16-13-6-1-9(7-12(13)15(17,18)19)8-14(21)24-11-4-2-10(3-5-11)20(22)23/h1-7H,8H2
InChIKeyAZXJQWROGQUKDG-UHFFFAOYSA-N
XLogP4.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.14
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 1309008
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
CID 174317395
CID 174317395
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate
CID 70101379
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate (CID 159471385) is (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate is O=C(Cc1ccc(Br)c(C(F)(F)F)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is AZXJQWROGQUKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO4/c16-13-6-1-9(7-12(13)15(17,18)19)8-14(21)24-11-4-2-10(3-5-11)20(22)23/h1-7H,8H2.
What are the key properties of (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate?
(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 404.14 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 159471385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).