2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid

C16H14FNO3 — CID 79517954

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NCC1Cc2ccccc2O1
InChIInChI=1S/C16H14FNO3/c17-12-5-3-6-13(15(12)16(19)20)18-9-11-8-10-4-1-2-7-14(10)21-11/h1-7,11,18H,8-9H2,(H,19,20)
InChIKeyMPKCFPJGAPXNDX-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.94
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid

2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid (PubChem CID 79517954) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid
PubChem CID79517954
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NCC1Cc2ccccc2O1
InChIInChI=1S/C16H14FNO3/c17-12-5-3-6-13(15(12)16(19)20)18-9-11-8-10-4-1-2-7-14(10)21-11/h1-7,11,18H,8-9H2,(H,19,20)
InChIKeyMPKCFPJGAPXNDX-UHFFFAOYSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-fluorobenzamide
CID 115678361
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)furan-2-carboxylic acid
CID 62233383
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384
4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 114907271
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide
CID 62234807
2-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365211
1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
CID 110179031
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
CID 61003812
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80710892
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridine-2-carboxylic acid
CID 62233203
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101876

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid (CID 79517954) is 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1NCC1Cc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid?
The InChIKey is MPKCFPJGAPXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c17-12-5-3-6-13(15(12)16(19)20)18-9-11-8-10-4-1-2-7-14(10)21-11/h1-7,11,18H,8-9H2,(H,19,20).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid?
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid has a molecular weight of 287.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 79517954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).