2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid

C14H12F3NO3 — CID 106215284

IUPAC2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNC2(C(F)(F)F)CC2)oc2ccccc12
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)13(5-6-13)18-7-10-11(12(19)20)8-3-1-2-4-9(8)21-10/h1-4,18H,5-7H2,(H,19,20)
InChIKeyFCQVUMFLGUTWFM-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.32
Rot. Bonds4

About 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid

2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 106215284) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID106215284
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNC2(C(F)(F)F)CC2)oc2ccccc12
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)13(5-6-13)18-7-10-11(12(19)20)8-3-1-2-4-9(8)21-10/h1-4,18H,5-7H2,(H,19,20)
InChIKeyFCQVUMFLGUTWFM-UHFFFAOYSA-N
XLogP3.32
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid (CID 106215284) is 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNC2(C(F)(F)F)CC2)oc2ccccc12.
What is the InChIKey of 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is FCQVUMFLGUTWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)13(5-6-13)18-7-10-11(12(19)20)8-3-1-2-4-9(8)21-10/h1-4,18H,5-7H2,(H,19,20).
What are the key properties of 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 106215284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).