methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate

C12H12F3NO4 — CID 100750375

IUPACmethyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOc1ccc(NC(=O)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H12F3NO4/c1-3-20-9-5-4-7(6-8(9)10(17)19-2)16-11(18)12(13,14)15/h4-6H,3H2,1-2H3,(H,16,18)
InChIKeyPSRBTSHDBDVCEQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate

methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 100750375) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID100750375
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOc1ccc(NC(=O)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H12F3NO4/c1-3-20-9-5-4-7(6-8(9)10(17)19-2)16-11(18)12(13,14)15/h4-6H,3H2,1-2H3,(H,16,18)
InChIKeyPSRBTSHDBDVCEQ-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750408
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 5-[(2-methyl-2-propoxybutanoyl)amino]-2-propoxybenzoate
CID 133204025
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
N-(3,4-diethoxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103731975

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 100750375) is methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate is CCOc1ccc(NC(=O)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is PSRBTSHDBDVCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-3-20-9-5-4-7(6-8(9)10(17)19-2)16-11(18)12(13,14)15/h4-6H,3H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 291.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 100750375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).