tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate

C13H13F6NO2 — CID 133057270

IUPACtert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(C(F)(F)F)ccc(C(F)(F)F)c1N
InChIInChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)8-6(12(14,15)16)4-5-7(9(8)20)13(17,18)19/h4-5H,20H2,1-3H3
InChIKeyMCXPQRMGVURFCT-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate

tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate (PubChem CID 133057270) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
PubChem CID133057270
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(C(F)(F)F)ccc(C(F)(F)F)c1N
InChIInChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)8-6(12(14,15)16)4-5-7(9(8)20)13(17,18)19/h4-5H,20H2,1-3H3
InChIKeyMCXPQRMGVURFCT-UHFFFAOYSA-N
XLogP4.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate
CID 126556415
tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
CID 178140913
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 150289417
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784
1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034018
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154645445
2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 67060704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate (CID 133057270) is tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1c(C(F)(F)F)ccc(C(F)(F)F)c1N.
What is the InChIKey of tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate?
The InChIKey is MCXPQRMGVURFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)8-6(12(14,15)16)4-5-7(9(8)20)13(17,18)19/h4-5H,20H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate?
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate has a molecular weight of 329.24 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 133057270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).