6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid

C8H4F3NO5 — CID 171031963

IUPAC6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
SMILESO=C(O)c1c(OC(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H4F3NO5/c9-6-3(12(15)16)1-2-4(17-8(10)11)5(6)7(13)14/h1-2,8H,(H,13,14)
InChIKeyIKZXINBSJCDLQH-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.03
Rot. Bonds4

About 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid

6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid (PubChem CID 171031963) has the molecular formula C8H4F3NO5 and a molecular weight of 251.12 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
PubChem CID171031963
Molecular FormulaC8H4F3NO5
Molecular Weight251.12 g/mol
Exact Mass251.00
IUPAC Name6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
SMILESO=C(O)c1c(OC(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H4F3NO5/c9-6-3(12(15)16)1-2-4(17-8(10)11)5(6)7(13)14/h1-2,8H,(H,13,14)
InChIKeyIKZXINBSJCDLQH-UHFFFAOYSA-N
XLogP2.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.03
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 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic 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

3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
CID 171025020
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid?
The IUPAC name of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid (CID 171031963) is 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid.
What is the SMILES notation for 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid?
The canonical SMILES for 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid is O=C(O)c1c(OC(F)F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid?
The InChIKey is IKZXINBSJCDLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO5/c9-6-3(12(15)16)1-2-4(17-8(10)11)5(6)7(13)14/h1-2,8H,(H,13,14).
What are the key properties of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid?
6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid has a molecular weight of 251.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid is sourced from PubChem (CID 171031963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).