1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene

C9H6F5NO3 — CID 99770396

IUPAC1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESCOc1cccc([N+](=O)[O-])c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO3/c1-18-6-4-2-3-5(15(16)17)7(6)8(10,11)9(12,13)14/h2-4H,1H3
InChIKeyWQXGINUSGKVXEF-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.26
Rot. Bonds3

About 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene

1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 99770396) has the molecular formula C9H6F5NO3 and a molecular weight of 271.14 g/mol. Its IUPAC name is 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID99770396
Molecular FormulaC9H6F5NO3
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Name1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESCOc1cccc([N+](=O)[O-])c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO3/c1-18-6-4-2-3-5(15(16)17)7(6)8(10,11)9(12,13)14/h2-4H,1H3
InChIKeyWQXGINUSGKVXEF-UHFFFAOYSA-N
XLogP3.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.26
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene (CID 99770396) is 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene is COc1cccc([N+](=O)[O-])c1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is WQXGINUSGKVXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3/c1-18-6-4-2-3-5(15(16)17)7(6)8(10,11)9(12,13)14/h2-4H,1H3.
What are the key properties of 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene?
1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 271.14 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 99770396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).