2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate

C10H8Cl2F3NO3 — CID 107199137

IUPAC2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCOCC(F)(F)F)c1
InChIInChI=1S/C10H8Cl2F3NO3/c11-7-2-5(16)1-6(8(7)12)9(17)19-4-18-3-10(13,14)15/h1-2H,3-4,16H2
InChIKeyDBHAVEUKFJUJNW-UHFFFAOYSA-N
MW318.08 g/mol
LogP3.27
Rot. Bonds4

About 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate

2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199137) has the molecular formula C10H8Cl2F3NO3 and a molecular weight of 318.08 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199137
Molecular FormulaC10H8Cl2F3NO3
Molecular Weight318.08 g/mol
Exact Mass316.98
IUPAC Name2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCOCC(F)(F)F)c1
InChIInChI=1S/C10H8Cl2F3NO3/c11-7-2-5(16)1-6(8(7)12)9(17)19-4-18-3-10(13,14)15/h1-2H,3-4,16H2
InChIKeyDBHAVEUKFJUJNW-UHFFFAOYSA-N
XLogP3.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.08
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
CID 106705802
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
CID 106705801
2,2,2-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837
(2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720382
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
5-amino-2,3-dichlorobenzamide
CID 107183127
4-methylpentan-2-yl 5-amino-2,3-dichlorobenzoate
CID 107198902
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
CID 107199189

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate (CID 107199137) is 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate is Nc1cc(Cl)c(Cl)c(C(=O)OCOCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is DBHAVEUKFJUJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3NO3/c11-7-2-5(16)1-6(8(7)12)9(17)19-4-18-3-10(13,14)15/h1-2H,3-4,16H2.
What are the key properties of 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate?
2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 318.08 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).