2-(carboxymethylamino)-4-fluorobenzoic acid

C9H8FNO4 — CID 19907325

IUPAC2-(carboxymethylamino)-4-fluorobenzoic acid
SMILESO=C(O)CNc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H8FNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15)
InChIKeyRISBHISSOSXLDM-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.02
Rot. Bonds4

About 2-(carboxymethylamino)-4-fluorobenzoic acid

2-(carboxymethylamino)-4-fluorobenzoic acid (PubChem CID 19907325) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-(carboxymethylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-4-fluorobenzoic acid
PubChem CID19907325
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name2-(carboxymethylamino)-4-fluorobenzoic acid
SMILESO=C(O)CNc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H8FNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15)
InChIKeyRISBHISSOSXLDM-UHFFFAOYSA-N
XLogP1.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-2-iodoanilino)acetic acid
CID 79769086
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
2-(ethylsulfinylamino)-4-fluorobenzoic acid
CID 131165546
4-fluoro-2-(sulfamoylamino)benzoic acid
CID 24710459
2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid
CID 141014120
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
2-[(7-fluoroquinolin-4-yl)amino]acetic acid
CID 83837512

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(carboxymethylamino)-4-fluorobenzoic acid (CID 19907325) is 2-(carboxymethylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(carboxymethylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(carboxymethylamino)-4-fluorobenzoic acid is O=C(O)CNc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-4-fluorobenzoic acid?
The InChIKey is RISBHISSOSXLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15).
What are the key properties of 2-(carboxymethylamino)-4-fluorobenzoic acid?
2-(carboxymethylamino)-4-fluorobenzoic acid has a molecular weight of 213.16 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 19907325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).