4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid

C12H12Cl2FNO4 — CID 58631113

IUPAC4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H](O)C(CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C12H12Cl2FNO4/c13-10(14)11(18)16-8(5-15)9(17)6-1-3-7(4-2-6)12(19)20/h1-4,8-10,17H,5H2,(H,16,18)(H,19,20)/t8?,9-/m1/s1
InChIKeyKFEFDJSHMVMOIQ-YGPZHTELSA-N
MW324.14 g/mol
LogP1.68
Rot. Bonds6

About 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid

4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid (PubChem CID 58631113) has the molecular formula C12H12Cl2FNO4 and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
PubChem CID58631113
Molecular FormulaC12H12Cl2FNO4
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H](O)C(CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C12H12Cl2FNO4/c13-10(14)11(18)16-8(5-15)9(17)6-1-3-7(4-2-6)12(19)20/h1-4,8-10,17H,5H2,(H,16,18)(H,19,20)/t8?,9-/m1/s1
InChIKeyKFEFDJSHMVMOIQ-YGPZHTELSA-N
XLogP1.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid?
The IUPAC name of 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid (CID 58631113) is 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid?
The canonical SMILES for 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid is O=C(O)c1ccc([C@@H](O)C(CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid?
The InChIKey is KFEFDJSHMVMOIQ-YGPZHTELSA-N. The full InChI is InChI=1S/C12H12Cl2FNO4/c13-10(14)11(18)16-8(5-15)9(17)6-1-3-7(4-2-6)12(19)20/h1-4,8-10,17H,5H2,(H,16,18)(H,19,20)/t8?,9-/m1/s1.
What are the key properties of 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid?
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid has a molecular weight of 324.14 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid is sourced from PubChem (CID 58631113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).