4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid

C12H12ClF2NO4 — CID 103205775

IUPAC4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
SMILESO=C(CCOCC(F)F)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H12ClF2NO4/c13-7-1-2-8(12(18)19)9(5-7)16-11(17)3-4-20-6-10(14)15/h1-2,5,10H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyXIOGLSQFCVBPFV-UHFFFAOYSA-N
MW307.68 g/mol
LogP2.65
Rot. Bonds7

About 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid

4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid (PubChem CID 103205775) has the molecular formula C12H12ClF2NO4 and a molecular weight of 307.68 g/mol. Its IUPAC name is 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
PubChem CID103205775
Molecular FormulaC12H12ClF2NO4
Molecular Weight307.68 g/mol
Exact Mass307.04
IUPAC Name4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
SMILESO=C(CCOCC(F)F)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H12ClF2NO4/c13-7-1-2-8(12(18)19)9(5-7)16-11(17)3-4-20-6-10(14)15/h1-2,5,10H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyXIOGLSQFCVBPFV-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205870
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209921
1-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
N-(2-amino-4-hydroxyphenyl)-3-(2,2-difluoroethoxy)propanamide
CID 107697254
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205766
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
3-(2,2-difluoroethoxy)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 103208634
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
4-chloro-2-[[2-(4-fluorophenoxy)acetyl]amino]benzoic acid
CID 2194379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid (CID 103205775) is 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid is O=C(CCOCC(F)F)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The InChIKey is XIOGLSQFCVBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4/c13-7-1-2-8(12(18)19)9(5-7)16-11(17)3-4-20-6-10(14)15/h1-2,5,10H,3-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid has a molecular weight of 307.68 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid is sourced from PubChem (CID 103205775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).