4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid

C11H9FN2O4 — CID 107675288

IUPAC4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
SMILESN#CCNC(=O)COc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H9FN2O4/c12-9-5-7(1-2-8(9)11(16)17)18-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyCKTUQINSPBYTDR-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.54
Rot. Bonds5

About 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid

4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid (PubChem CID 107675288) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
PubChem CID107675288
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
SMILESN#CCNC(=O)COc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H9FN2O4/c12-9-5-7(1-2-8(9)11(16)17)18-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyCKTUQINSPBYTDR-UHFFFAOYSA-N
XLogP0.54
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(ethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675462
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
N-(cyanomethyl)-2-naphthalen-2-yloxyacetamide
CID 51103110
2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
CID 63066965
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide
CID 79891256
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017763
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
N-(cyanomethyl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 63365692

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid (CID 107675288) is 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid is N#CCNC(=O)COc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid?
The InChIKey is CKTUQINSPBYTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c12-9-5-7(1-2-8(9)11(16)17)18-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid?
4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid has a molecular weight of 252.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 107675288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).