3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid

C10H7BrF3NO5 — CID 65429643

IUPAC3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Oc1ccc(Br)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7BrF3NO5/c11-5-1-2-7(6(3-5)15(18)19)20-8(4-9(16)17)10(12,13)14/h1-3,8H,4H2,(H,16,17)
InChIKeyUEPVHGODUXTEII-UHFFFAOYSA-N
MW358.07 g/mol
LogP3.14
Rot. Bonds5

About 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid

3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 65429643) has the molecular formula C10H7BrF3NO5 and a molecular weight of 358.07 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID65429643
Molecular FormulaC10H7BrF3NO5
Molecular Weight358.07 g/mol
Exact Mass356.95
IUPAC Name3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Oc1ccc(Br)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7BrF3NO5/c11-5-1-2-7(6(3-5)15(18)19)20-8(4-9(16)17)10(12,13)14/h1-3,8H,4H2,(H,16,17)
InChIKeyUEPVHGODUXTEII-UHFFFAOYSA-N
XLogP3.14
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 107718912
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
2-amino-4-(4-bromo-2-nitrophenoxy)-2-methylpentanamide
CID 65430197
3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid
CID 114042848
methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate
CID 114242357
(4-bromo-2-nitrophenyl) ethaneperoxoate
CID 87725155
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 65431452

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid (CID 65429643) is 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid is O=C(O)CC(Oc1ccc(Br)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is UEPVHGODUXTEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO5/c11-5-1-2-7(6(3-5)15(18)19)20-8(4-9(16)17)10(12,13)14/h1-3,8H,4H2,(H,16,17).
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 358.07 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 65429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).