3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid

C10H7Cl2F3O4 — CID 106704997

IUPAC3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCOCC(F)(F)F
InChIInChI=1S/C10H7Cl2F3O4/c11-5-1-6(9(16)17)8(7(12)2-5)19-4-18-3-10(13,14)15/h1-2H,3-4H2,(H,16,17)
InChIKeyAKWBZZBQBZVDSB-UHFFFAOYSA-N
MW319.06 g/mol
LogP3.61
Rot. Bonds5

About 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid

3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid (PubChem CID 106704997) has the molecular formula C10H7Cl2F3O4 and a molecular weight of 319.06 g/mol. Its IUPAC name is 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid
PubChem CID106704997
Molecular FormulaC10H7Cl2F3O4
Molecular Weight319.06 g/mol
Exact Mass317.97
IUPAC Name3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCOCC(F)(F)F
InChIInChI=1S/C10H7Cl2F3O4/c11-5-1-6(9(16)17)8(7(12)2-5)19-4-18-3-10(13,14)15/h1-2H,3-4H2,(H,16,17)
InChIKeyAKWBZZBQBZVDSB-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.06
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552928
3,5-dichloro-2-(3-fluoropropoxy)benzoic acid
CID 81106842
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585
3,5-dichloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43516111
2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
CID 107671114
2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid
CID 79700925
3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 43516130
2-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid
CID 43516140
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
3,5-dichloro-2-[(3,4-dimethylphenyl)methoxy]benzoic acid
CID 63529202
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid (CID 106704997) is 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1OCOCC(F)(F)F.
What is the InChIKey of 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
The InChIKey is AKWBZZBQBZVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F3O4/c11-5-1-6(9(16)17)8(7(12)2-5)19-4-18-3-10(13,14)15/h1-2H,3-4H2,(H,16,17).
What are the key properties of 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid has a molecular weight of 319.06 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid is sourced from PubChem (CID 106704997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).