2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid

C13H12F3NO3 — CID 103250348

IUPAC2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCCC(F)(F)F)oc2ccccc12
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)5-6-17-7-10-11(12(18)19)8-3-1-2-4-9(8)20-10/h1-4,17H,5-7H2,(H,18,19)
InChIKeyOEBJCMKIVXBVKR-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.17
Rot. Bonds5

About 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103250348) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103250348
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCCC(F)(F)F)oc2ccccc12
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)5-6-17-7-10-11(12(18)19)8-3-1-2-4-9(8)20-10/h1-4,17H,5-7H2,(H,18,19)
InChIKeyOEBJCMKIVXBVKR-UHFFFAOYSA-N
XLogP3.17
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid
CID 106215284
2-[[3-(2-hydroxyethoxy)propylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106305518
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106238438
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103250348) is 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNCCC(F)(F)F)oc2ccccc12.
What is the InChIKey of 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is OEBJCMKIVXBVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)5-6-17-7-10-11(12(18)19)8-3-1-2-4-9(8)20-10/h1-4,17H,5-7H2,(H,18,19).
What are the key properties of 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103250348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).