2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate

C11H12F3NO3 — CID 106705801

IUPAC2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCOCC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO3/c1-7-2-8(4-9(15)3-7)10(16)18-6-17-5-11(12,13)14/h2-4H,5-6,15H2,1H3
InChIKeyAEFPSFTWZZWSAD-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.27
Rot. Bonds4

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

2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate (PubChem CID 106705801) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
PubChem CID106705801
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCOCC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO3/c1-7-2-8(4-9(15)3-7)10(16)18-6-17-5-11(12,13)14/h2-4H,5-6,15H2,1H3
InChIKeyAEFPSFTWZZWSAD-UHFFFAOYSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.27
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

phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
2,2,2-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
CID 107199137
4,4-dimethylpentyl 3-amino-5-methylbenzoate
CID 114210100
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
CID 106705802
1-(3-amino-5-methylphenyl)propan-1-one
CID 123760774
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate
CID 106705738
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824969
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate (CID 106705801) is 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate is Cc1cc(N)cc(C(=O)OCOCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate?
The InChIKey is AEFPSFTWZZWSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7-2-8(4-9(15)3-7)10(16)18-6-17-5-11(12,13)14/h2-4H,5-6,15H2,1H3.
What are the key properties of 2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate?
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate has a molecular weight of 263.21 g/mol, XLogP of 2.27, 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 3-amino-5-methylbenzoate is sourced from PubChem (CID 106705801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).