2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid

C12H12ClF2NO4 — CID 103205870

IUPAC2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
SMILESO=C(CCOCC(F)F)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H12ClF2NO4/c13-9-2-1-7(5-8(9)12(18)19)16-11(17)3-4-20-6-10(14)15/h1-2,5,10H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyCRCAGZFNYMLGBX-UHFFFAOYSA-N
MW307.68 g/mol
LogP2.65
Rot. Bonds7

About 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid

2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid (PubChem CID 103205870) has the molecular formula C12H12ClF2NO4 and a molecular weight of 307.68 g/mol. Its IUPAC name is 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
PubChem CID103205870
Molecular FormulaC12H12ClF2NO4
Molecular Weight307.68 g/mol
Exact Mass307.04
IUPAC Name2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
SMILESO=C(CCOCC(F)F)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H12ClF2NO4/c13-9-2-1-7(5-8(9)12(18)19)16-11(17)3-4-20-6-10(14)15/h1-2,5,10H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyCRCAGZFNYMLGBX-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

4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205766
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205775
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
2-chloro-5-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854719
N-(4-cyanophenyl)-3-(2,2-difluoroethoxy)propanamide
CID 82005179
(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
CID 103205841
3-(2,2-difluoroethoxy)-N-(3-fluoro-4-sulfamoylphenyl)propanamide
CID 103208721
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
3-(2,2-difluoroethoxy)-N-(4-sulfamoylphenyl)propanamide
CID 103208726
N-[4-(2-aminoethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205444
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid (CID 103205870) is 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid is O=C(CCOCC(F)F)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The InChIKey is CRCAGZFNYMLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4/c13-9-2-1-7(5-8(9)12(18)19)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 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
2-chloro-5-[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 2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid is sourced from PubChem (CID 103205870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).