2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine

C14H11F3N2O3 — CID 67085760

IUPAC2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine
SMILESCc1nc(C(F)(F)F)ccc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O3/c1-9-10(2-7-13(18-9)14(15,16)17)8-22-12-5-3-11(4-6-12)19(20)21/h2-7H,8H2,1H3
InChIKeyYFSBQWOLEMQAIF-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.90
Rot. Bonds4

About 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine

2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine (PubChem CID 67085760) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine
PubChem CID67085760
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine
SMILESCc1nc(C(F)(F)F)ccc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O3/c1-9-10(2-7-13(18-9)14(15,16)17)8-22-12-5-3-11(4-6-12)19(20)21/h2-7H,8H2,1H3
InChIKeyYFSBQWOLEMQAIF-UHFFFAOYSA-N
XLogP3.90
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine (CID 67085760) is 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine is Cc1nc(C(F)(F)F)ccc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is YFSBQWOLEMQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-9-10(2-7-13(18-9)14(15,16)17)8-22-12-5-3-11(4-6-12)19(20)21/h2-7H,8H2,1H3.
What are the key properties of 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine?
2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 312.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 67085760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).