2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate

C11H11ClF3NO3 — CID 61490517

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCOCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3NO3/c12-8-2-1-7(5-9(8)16)10(17)19-4-3-18-6-11(13,14)15/h1-2,5H,3-4,6,16H2
InChIKeyWAYCBUMEMIEQPU-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.66
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate

2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate (PubChem CID 61490517) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
PubChem CID61490517
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCOCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3NO3/c12-8-2-1-7(5-9(8)16)10(17)19-4-3-18-6-11(13,14)15/h1-2,5H,3-4,6,16H2
InChIKeyWAYCBUMEMIEQPU-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-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate (CID 61490517) is 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCCOCC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate?
The InChIKey is WAYCBUMEMIEQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c12-8-2-1-7(5-9(8)16)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 3-amino-4-chlorobenzoate?
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-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 3-amino-4-chlorobenzoate is sourced from PubChem (CID 61490517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).