tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate

C14H16F3NO3 — CID 129218173

IUPACtert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-11(19)10-6-4-9(5-7-10)8-18-12(20)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,20)
InChIKeyGJLSSPZGEMTJBO-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate

tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate (PubChem CID 129218173) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
PubChem CID129218173
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-11(19)10-6-4-9(5-7-10)8-18-12(20)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,20)
InChIKeyGJLSSPZGEMTJBO-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
2,2,2-trifluoro-N-[(4-propylphenyl)methyl]acetamide
CID 115190239
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
tert-butyl 4-(benzylamino)benzoate
CID 67130530
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
CID 167961911
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate
CID 118941389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate (CID 129218173) is tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNC(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate?
The InChIKey is GJLSSPZGEMTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,3)21-11(19)10-6-4-9(5-7-10)8-18-12(20)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate?
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate has a molecular weight of 303.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate is sourced from PubChem (CID 129218173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).