2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride

C9H5ClF3NO4 — CID 14040428

IUPAC2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
SMILESO=C(Cl)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF3NO4/c10-8(15)4-18-5-1-2-7(14(16)17)6(3-5)9(11,12)13/h1-3H,4H2
InChIKeyQOPPTKXNHNSDEC-UHFFFAOYSA-N
MW283.59 g/mol
LogP2.76
Rot. Bonds4

About 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride

2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride (PubChem CID 14040428) has the molecular formula C9H5ClF3NO4 and a molecular weight of 283.59 g/mol. Its IUPAC name is 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride.

Molecular Properties

Compound Name2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
PubChem CID14040428
Molecular FormulaC9H5ClF3NO4
Molecular Weight283.59 g/mol
Exact Mass282.99
IUPAC Name2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
SMILESO=C(Cl)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF3NO4/c10-8(15)4-18-5-1-2-7(14(16)17)6(3-5)9(11,12)13/h1-3H,4H2
InChIKeyQOPPTKXNHNSDEC-UHFFFAOYSA-N
XLogP2.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 54124378
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
CID 7019364
2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 4733307

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride?
The IUPAC name of 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride (CID 14040428) is 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride.
What is the SMILES notation for 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride?
The canonical SMILES for 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride is O=C(Cl)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride?
The InChIKey is QOPPTKXNHNSDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4/c10-8(15)4-18-5-1-2-7(14(16)17)6(3-5)9(11,12)13/h1-3H,4H2.
What are the key properties of 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride?
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride has a molecular weight of 283.59 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride is sourced from PubChem (CID 14040428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).