2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid

C9H5F5N2O4 — CID 118835156

IUPAC2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc([N+](=O)[O-])c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F5N2O4/c10-8(11)6-4(16(19)20)2-15-3(1-5(17)18)7(6)9(12,13)14/h2,8H,1H2,(H,17,18)
InChIKeyMLZLPKSLZZKABO-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid

2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 118835156) has the molecular formula C9H5F5N2O4 and a molecular weight of 300.14 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID118835156
Molecular FormulaC9H5F5N2O4
Molecular Weight300.14 g/mol
Exact Mass300.02
IUPAC Name2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc([N+](=O)[O-])c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F5N2O4/c10-8(11)6-4(16(19)20)2-15-3(1-5(17)18)7(6)9(12,13)14/h2,8H,1H2,(H,17,18)
InChIKeyMLZLPKSLZZKABO-UHFFFAOYSA-N
XLogP2.57
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.57
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-cyano-4-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 134672480
2-[4-cyano-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 118833612
2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118821286
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 133100098
2-[5-cyano-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134684158
2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134681270
2-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-4-carboxamide
CID 118854512
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
CID 134674036
2-(5-fluoro-3-nitro-2-pyridinyl)acetic acid
CID 130830429
2-[4-chloro-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118816812

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 118835156) is 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1ncc([N+](=O)[O-])c(C(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is MLZLPKSLZZKABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O4/c10-8(11)6-4(16(19)20)2-15-3(1-5(17)18)7(6)9(12,13)14/h2,8H,1H2,(H,17,18).
What are the key properties of 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 300.14 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 118835156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).