4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride

C8HClF6N2O4 — CID 134671327

IUPAC4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c(OC(F)(F)F)ncc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8HClF6N2O4/c9-5(18)3-4(17(19)20)2(7(10,11)12)1-16-6(3)21-8(13,14)15/h1H
InChIKeyBNWJSFGUSOBAAP-UHFFFAOYSA-N
MW338.55 g/mol
LogP3.29
Rot. Bonds3

About 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride

4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride (PubChem CID 134671327) has the molecular formula C8HClF6N2O4 and a molecular weight of 338.55 g/mol. Its IUPAC name is 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride
PubChem CID134671327
Molecular FormulaC8HClF6N2O4
Molecular Weight338.55 g/mol
Exact Mass337.95
IUPAC Name4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c(OC(F)(F)F)ncc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8HClF6N2O4/c9-5(18)3-4(17(19)20)2(7(10,11)12)1-16-6(3)21-8(13,14)15/h1H
InChIKeyBNWJSFGUSOBAAP-UHFFFAOYSA-N
XLogP3.29
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 134682371
5-nitro-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 134670731
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
5-methyl-4-nitro-2-(trifluoromethoxy)pyridin-3-ol
CID 130111832
methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668887
5-hydroxy-2-nitro-3-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134666704
[5-iodo-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134676231
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
5-fluoro-4-nitro-6-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134665398
3-(chloromethyl)-5-methyl-4-nitro-2-(trifluoromethoxy)pyridine
CID 134662232
5-iodo-4-methyl-3-nitro-2-(trifluoromethoxy)pyridine
CID 134666993

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride?
The IUPAC name of 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride (CID 134671327) is 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride.
What is the SMILES notation for 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride?
The canonical SMILES for 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride is O=C(Cl)c1c(OC(F)(F)F)ncc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride?
The InChIKey is BNWJSFGUSOBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HClF6N2O4/c9-5(18)3-4(17(19)20)2(7(10,11)12)1-16-6(3)21-8(13,14)15/h1H.
What are the key properties of 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride?
4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride has a molecular weight of 338.55 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl chloride is sourced from PubChem (CID 134671327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).