4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine

C8H6ClF3N2O4 — CID 134681996

IUPAC4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
SMILESCOc1c(OC(F)(F)F)ncc([N+](=O)[O-])c1CCl
InChIInChI=1S/C8H6ClF3N2O4/c1-17-6-4(2-9)5(14(15)16)3-13-7(6)18-8(10,11)12/h3H,2H2,1H3
InChIKeyUACXGDXRAYGLLR-UHFFFAOYSA-N
MW286.59 g/mol
LogP2.64
Rot. Bonds4

About 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine

4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine (PubChem CID 134681996) has the molecular formula C8H6ClF3N2O4 and a molecular weight of 286.59 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
PubChem CID134681996
Molecular FormulaC8H6ClF3N2O4
Molecular Weight286.59 g/mol
Exact Mass286.00
IUPAC Name4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
SMILESCOc1c(OC(F)(F)F)ncc([N+](=O)[O-])c1CCl
InChIInChI=1S/C8H6ClF3N2O4/c1-17-6-4(2-9)5(14(15)16)3-13-7(6)18-8(10,11)12/h3H,2H2,1H3
InChIKeyUACXGDXRAYGLLR-UHFFFAOYSA-N
XLogP2.64
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

2-(chloromethyl)-3-methoxy-5-nitro-4-(trifluoromethoxy)pyridine
CID 118826839
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
3-(chloromethyl)-5-methyl-4-nitro-2-(trifluoromethoxy)pyridine
CID 134662232
2-[2-methoxy-5-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134677912
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737
4-methyl-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134671215
2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659507
4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134676871
[5-(aminomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134664983
[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134661940
methyl 2-[3-methoxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134677978

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine?
The IUPAC name of 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine (CID 134681996) is 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine.
What is the SMILES notation for 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine?
The canonical SMILES for 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine is COc1c(OC(F)(F)F)ncc([N+](=O)[O-])c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine?
The InChIKey is UACXGDXRAYGLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O4/c1-17-6-4(2-9)5(14(15)16)3-13-7(6)18-8(10,11)12/h3H,2H2,1H3.
What are the key properties of 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine?
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine has a molecular weight of 286.59 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine is sourced from PubChem (CID 134681996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).