2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran

C10H8F3NO3 — CID 24750256

IUPAC2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
SMILESCC1(C(F)(F)F)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H8F3NO3/c1-9(10(11,12)13)5-6-4-7(14(15)16)2-3-8(6)17-9/h2-4H,5H2,1H3
InChIKeyRKFYBRRGTFAHBO-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.85
Rot. Bonds1

About 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran

2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran (PubChem CID 24750256) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran.

Molecular Properties

Compound Name2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
PubChem CID24750256
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
SMILESCC1(C(F)(F)F)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H8F3NO3/c1-9(10(11,12)13)5-6-4-7(14(15)16)2-3-8(6)17-9/h2-4H,5H2,1H3
InChIKeyRKFYBRRGTFAHBO-UHFFFAOYSA-N
XLogP2.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.85
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-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
The IUPAC name of 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran (CID 24750256) is 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran.
What is the SMILES notation for 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
The canonical SMILES for 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran is CC1(C(F)(F)F)Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
The InChIKey is RKFYBRRGTFAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-9(10(11,12)13)5-6-4-7(14(15)16)2-3-8(6)17-9/h2-4H,5H2,1H3.
What are the key properties of 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran?
2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran has a molecular weight of 247.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran is sourced from PubChem (CID 24750256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).