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

C16H12FNO3 — CID 103234240

IUPAC2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNc2cccc(F)c2)oc2ccccc12
InChIInChI=1S/C16H12FNO3/c17-10-4-3-5-11(8-10)18-9-14-15(16(19)20)12-6-1-2-7-13(12)21-14/h1-8,18H,9H2,(H,19,20)
InChIKeyYTRVNGSRPPLTMS-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.88
Rot. Bonds4

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

2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103234240) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103234240
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNc2cccc(F)c2)oc2ccccc12
InChIInChI=1S/C16H12FNO3/c17-10-4-3-5-11(8-10)18-9-14-15(16(19)20)12-6-1-2-7-13(12)21-14/h1-8,18H,9H2,(H,19,20)
InChIKeyYTRVNGSRPPLTMS-UHFFFAOYSA-N
XLogP3.88
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244865
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid (CID 103234240) is 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNc2cccc(F)c2)oc2ccccc12.
What is the InChIKey of 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is YTRVNGSRPPLTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-10-4-3-5-11(8-10)18-9-14-15(16(19)20)12-6-1-2-7-13(12)21-14/h1-8,18H,9H2,(H,19,20).
What are the key properties of 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoroanilino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).