2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid

C9H6F3NO5 — CID 171032012

IUPAC2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1c(F)ccc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5/c10-5-1-2-6(18-9(11)12)8(13(16)17)4(5)3-7(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyMXAAUZREIDYQKD-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.96
Rot. Bonds5

About 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid

2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid (PubChem CID 171032012) has the molecular formula C9H6F3NO5 and a molecular weight of 265.14 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
PubChem CID171032012
Molecular FormulaC9H6F3NO5
Molecular Weight265.14 g/mol
Exact Mass265.02
IUPAC Name2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1c(F)ccc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5/c10-5-1-2-6(18-9(11)12)8(13(16)17)4(5)3-7(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyMXAAUZREIDYQKD-UHFFFAOYSA-N
XLogP1.96
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.96
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-(3,6-difluoro-2-nitrophenyl)acetic acid
CID 131580413
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
CID 171007607
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
CID 171031963
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
CID 171024912

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid (CID 171032012) is 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid is O=C(O)Cc1c(F)ccc(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid?
The InChIKey is MXAAUZREIDYQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5/c10-5-1-2-6(18-9(11)12)8(13(16)17)4(5)3-7(14)15/h1-2,9H,3H2,(H,14,15).
What are the key properties of 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid?
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid has a molecular weight of 265.14 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid is sourced from PubChem (CID 171032012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).