2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate

C10H9F4NO3 — CID 106705802

IUPAC2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCOCC(F)(F)F
InChIInChI=1S/C10H9F4NO3/c11-6-1-2-7(8(15)3-6)9(16)18-5-17-4-10(12,13)14/h1-3H,4-5,15H2
InChIKeyXNDNFFDMWMFNCG-UHFFFAOYSA-N
MW267.18 g/mol
LogP2.10
Rot. Bonds4

About 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate

2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate (PubChem CID 106705802) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
PubChem CID106705802
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCOCC(F)(F)F
InChIInChI=1S/C10H9F4NO3/c11-6-1-2-7(8(15)3-6)9(16)18-5-17-4-10(12,13)14/h1-3H,4-5,15H2
InChIKeyXNDNFFDMWMFNCG-UHFFFAOYSA-N
XLogP2.10
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.10
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-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
CID 107199137
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 35714241
2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
CID 106705801
2-amino-N-(2-ethoxyethyl)-N-ethyl-4-fluorobenzamide
CID 55228471

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate (CID 106705802) is 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCOCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate?
The InChIKey is XNDNFFDMWMFNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3/c11-6-1-2-7(8(15)3-6)9(16)18-5-17-4-10(12,13)14/h1-3H,4-5,15H2.
What are the key properties of 2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate?
2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate has a molecular weight of 267.18 g/mol, XLogP of 2.10, 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 2-amino-4-fluorobenzoate is sourced from PubChem (CID 106705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).