2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid

C10H7BrF3NO5 — CID 103372356

IUPAC2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(COc1ccc(Br)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7BrF3NO5/c11-5-1-2-8(7(3-5)15(18)19)20-4-6(9(16)17)10(12,13)14/h1-3,6H,4H2,(H,16,17)
InChIKeyKEZCDKUJIBLDJN-UHFFFAOYSA-N
MW358.07 g/mol
LogP3.00
Rot. Bonds5

About 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103372356) has the molecular formula C10H7BrF3NO5 and a molecular weight of 358.07 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103372356
Molecular FormulaC10H7BrF3NO5
Molecular Weight358.07 g/mol
Exact Mass356.95
IUPAC Name2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(COc1ccc(Br)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7BrF3NO5/c11-5-1-2-8(7(3-5)15(18)19)20-4-6(9(16)17)10(12,13)14/h1-3,6H,4H2,(H,16,17)
InChIKeyKEZCDKUJIBLDJN-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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

3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 65429643
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-(4-bromo-2-nitrophenoxy)-2-methyl-2-(methylamino)propanamide
CID 65429457
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 65429816
2-[(2-chloro-4-fluorophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372200
4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
CID 63462553

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid (CID 103372356) is 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(COc1ccc(Br)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is KEZCDKUJIBLDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO5/c11-5-1-2-8(7(3-5)15(18)19)20-4-6(9(16)17)10(12,13)14/h1-3,6H,4H2,(H,16,17).
What are the key properties of 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 358.07 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103372356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).