methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

C12H12F3NO3 — CID 101400497

IUPACmethyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-5-9(6-4-8)10(17)19-2/h3-7H,1-2H3,(H,16,18)/t7-/m1/s1
InChIKeyPWPXLGVLSDJTPV-SSDOTTSWSA-N
MW275.23 g/mol
LogP2.21
Rot. Bonds3

About methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (PubChem CID 101400497) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
PubChem CID101400497
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-5-9(6-4-8)10(17)19-2/h3-7H,1-2H3,(H,16,18)/t7-/m1/s1
InChIKeyPWPXLGVLSDJTPV-SSDOTTSWSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 506064
CID 506064
CID 10151875
CID 10151875
CID 69903
CID 69903
CID 81781
CID 81781
CID 10173772
CID 10173772
CID 10196170
CID 10196170
CID 10288906
CID 10288906
CID 16102918
CID 16102918
CID 2445929
CID 2445929
CID 891620
CID 891620
CID 1223091
CID 1223091
CID 10804905
CID 10804905

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (CID 101400497) is methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is COC(=O)c1ccc([C@@H](C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The InChIKey is PWPXLGVLSDJTPV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-5-9(6-4-8)10(17)19-2/h3-7H,1-2H3,(H,16,18)/t7-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate has a molecular weight of 275.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 101400497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).