2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid

C8H4ClF2NO5 — CID 43651868

IUPAC2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2NO5/c9-4-1-2-6(5(3-4)12(15)16)17-8(10,11)7(13)14/h1-3H,(H,13,14)
InChIKeyCLWOYHDQRWVRAK-UHFFFAOYSA-N
MW267.57 g/mol
LogP2.30
Rot. Bonds4

About 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid

2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid (PubChem CID 43651868) has the molecular formula C8H4ClF2NO5 and a molecular weight of 267.57 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
PubChem CID43651868
Molecular FormulaC8H4ClF2NO5
Molecular Weight267.57 g/mol
Exact Mass266.97
IUPAC Name2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2NO5/c9-4-1-2-6(5(3-4)12(15)16)17-8(10,11)7(13)14/h1-3H,(H,13,14)
InChIKeyCLWOYHDQRWVRAK-UHFFFAOYSA-N
XLogP2.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.57
LogP ≤ 52.30
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'}

Analyze 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid 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

4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610468
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
CID 54372218
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid (CID 43651868) is 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid is O=C(O)C(F)(F)Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid?
The InChIKey is CLWOYHDQRWVRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO5/c9-4-1-2-6(5(3-4)12(15)16)17-8(10,11)7(13)14/h1-3H,(H,13,14).
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid?
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid has a molecular weight of 267.57 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid is sourced from PubChem (CID 43651868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).