2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate

C11H11ClF3NO3 — CID 61490469

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
SMILESNc1ccc(Cl)c(C(=O)OCCOCC(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO3/c12-9-2-1-7(16)5-8(9)10(17)19-4-3-18-6-11(13,14)15/h1-2,5H,3-4,6,16H2
InChIKeyCFRYZTYTOQVEJD-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.66
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate

2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate (PubChem CID 61490469) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
PubChem CID61490469
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
SMILESNc1ccc(Cl)c(C(=O)OCCOCC(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO3/c12-9-2-1-7(16)5-8(9)10(17)19-4-3-18-6-11(13,14)15/h1-2,5H,3-4,6,16H2
InChIKeyCFRYZTYTOQVEJD-UHFFFAOYSA-N
XLogP2.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.66
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'}

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Related Compounds

2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
CID 107199137
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
methyl 5-amino-2-chlorobenzoate
CID 5200412
5-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide;hydrochloride
CID 120620047

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate (CID 61490469) is 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate is Nc1ccc(Cl)c(C(=O)OCCOCC(F)(F)F)c1.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate?
The InChIKey is CFRYZTYTOQVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c12-9-2-1-7(16)5-8(9)10(17)19-4-3-18-6-11(13,14)15/h1-2,5H,3-4,6,16H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate?
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate has a molecular weight of 297.66 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 61490469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).