2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene

C17H13F6NO3 — CID 15685405

IUPAC2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
SMILESCOc1c(C)ccc(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H13F6NO3/c1-8-4-5-11(9(2)15(8)27-3)14-12(17(21,22)23)6-10(16(18,19)20)7-13(14)24(25)26/h4-7H,1-3H3
InChIKeyZBDZAESVHDEFDM-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.92
Rot. Bonds3

About 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene

2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene (PubChem CID 15685405) has the molecular formula C17H13F6NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
PubChem CID15685405
Molecular FormulaC17H13F6NO3
Molecular Weight393.28 g/mol
Exact Mass393.08
IUPAC Name2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
SMILESCOc1c(C)ccc(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H13F6NO3/c1-8-4-5-11(9(2)15(8)27-3)14-12(17(21,22)23)6-10(16(18,19)20)7-13(14)24(25)26/h4-7H,1-3H3
InChIKeyZBDZAESVHDEFDM-UHFFFAOYSA-N
XLogP5.92
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene (CID 15685405) is 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene is COc1c(C)ccc(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
The InChIKey is ZBDZAESVHDEFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO3/c1-8-4-5-11(9(2)15(8)27-3)14-12(17(21,22)23)6-10(16(18,19)20)7-13(14)24(25)26/h4-7H,1-3H3.
What are the key properties of 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene has a molecular weight of 393.28 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 15685405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).