N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide

C12H10F3NO3 — CID 176657215

IUPACN-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide
SMILESCc1oc2ccc(OCC(F)(F)F)cc2c1NC=O
InChIInChI=1S/C12H10F3NO3/c1-7-11(16-6-17)9-4-8(2-3-10(9)19-7)18-5-12(13,14)15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyCWZCLJKNRXMJTF-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.25
Rot. Bonds4

About N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide

N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide (PubChem CID 176657215) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide
PubChem CID176657215
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC NameN-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide
SMILESCc1oc2ccc(OCC(F)(F)F)cc2c1NC=O
InChIInChI=1S/C12H10F3NO3/c1-7-11(16-6-17)9-4-8(2-3-10(9)19-7)18-5-12(13,14)15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyCWZCLJKNRXMJTF-UHFFFAOYSA-N
XLogP3.25
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide?
The IUPAC name of N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide (CID 176657215) is N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide.
What is the SMILES notation for N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide?
The canonical SMILES for N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide is Cc1oc2ccc(OCC(F)(F)F)cc2c1NC=O.
What is the InChIKey of N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide?
The InChIKey is CWZCLJKNRXMJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-7-11(16-6-17)9-4-8(2-3-10(9)19-7)18-5-12(13,14)15/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide?
N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide has a molecular weight of 273.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide is sourced from PubChem (CID 176657215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).