5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride

C8HClF6N2O4 — CID 118801627

IUPAC5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride
SMILESO=C(Cl)c1nc(C(F)(F)F)c([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C8HClF6N2O4/c9-6(18)4-3(21-8(13,14)15)1-2(17(19)20)5(16-4)7(10,11)12/h1H
InChIKeyTVLQNNIBNSBKEM-UHFFFAOYSA-N
MW338.55 g/mol
LogP3.29
Rot. Bonds3

About 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride

5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride (PubChem CID 118801627) has the molecular formula C8HClF6N2O4 and a molecular weight of 338.55 g/mol. Its IUPAC name is 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride.

Molecular Properties

Compound Name5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride
PubChem CID118801627
Molecular FormulaC8HClF6N2O4
Molecular Weight338.55 g/mol
Exact Mass337.95
IUPAC Name5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride
SMILESO=C(Cl)c1nc(C(F)(F)F)c([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C8HClF6N2O4/c9-6(18)4-3(21-8(13,14)15)1-2(17(19)20)5(16-4)7(10,11)12/h1H
InChIKeyTVLQNNIBNSBKEM-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

6-iodo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134660245
6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134672820
6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134669754
6-(difluoromethyl)-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118803629
4-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 118818087
2-chloro-6-(difluoromethyl)-3-nitro-5-(trifluoromethoxy)pyridine
CID 119016049
5-nitro-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 134670731
3-methyl-6-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 118818568
5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134677795
2-(bromomethyl)-6-iodo-3-nitro-5-(trifluoromethoxy)pyridine
CID 134660726
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
3-iodo-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134664731

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride?
The IUPAC name of 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride (CID 118801627) is 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride.
What is the SMILES notation for 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride?
The canonical SMILES for 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride is O=C(Cl)c1nc(C(F)(F)F)c([N+](=O)[O-])cc1OC(F)(F)F.
What is the InChIKey of 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride?
The InChIKey is TVLQNNIBNSBKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HClF6N2O4/c9-6(18)4-3(21-8(13,14)15)1-2(17(19)20)5(16-4)7(10,11)12/h1H.
What are the key properties of 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride?
5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-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 5-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carbonyl chloride is sourced from PubChem (CID 118801627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).