methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate

C20H18F7NO4 — CID 167700409

IUPACmethyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)c(F)c1F.COC(=O)c1cc(F)c(NC(C)(C)C)c(F)c1F
InChIInChI=1S/C12H14F3NO2.C8H4F4O2/c1-12(2,3)16-10-7(13)5-6(11(17)18-4)8(14)9(10)15;1-14-8(13)3-2-4(9)6(11)7(12)5(3)10/h5,16H,1-4H3;2H,1H3
InChIKeyYHHSEUYNIAJHRQ-UHFFFAOYSA-N
MW469.35 g/mol
LogP5.13
Rot. Bonds3

About methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate

methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate (PubChem CID 167700409) has the molecular formula C20H18F7NO4 and a molecular weight of 469.35 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
PubChem CID167700409
Molecular FormulaC20H18F7NO4
Molecular Weight469.35 g/mol
Exact Mass469.11
IUPAC Namemethyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)c(F)c1F.COC(=O)c1cc(F)c(NC(C)(C)C)c(F)c1F
InChIInChI=1S/C12H14F3NO2.C8H4F4O2/c1-12(2,3)16-10-7(13)5-6(11(17)18-4)8(14)9(10)15;1-14-8(13)3-2-4(9)6(11)7(12)5(3)10/h5,16H,1-4H3;2H,1H3
InChIKeyYHHSEUYNIAJHRQ-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate?
The IUPAC name of methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate (CID 167700409) is methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate.
What is the SMILES notation for methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate?
The canonical SMILES for methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate is COC(=O)c1cc(F)c(F)c(F)c1F.COC(=O)c1cc(F)c(NC(C)(C)C)c(F)c1F.
What is the InChIKey of methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate?
The InChIKey is YHHSEUYNIAJHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2.C8H4F4O2/c1-12(2,3)16-10-7(13)5-6(11(17)18-4)8(14)9(10)15;1-14-8(13)3-2-4(9)6(11)7(12)5(3)10/h5,16H,1-4H3;2H,1H3.
What are the key properties of methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate?
methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate has a molecular weight of 469.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate is sourced from PubChem (CID 167700409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).