[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate

C12H9F6NO3 — CID 7796154

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H9F6NO3/c1-5(9(19)20)22-10(21)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5H,1H3,(H2,19,20)/t5-/m0/s1
InChIKeyFEHZAWLRUKWVFH-YFKPBYRVSA-N
MW329.20 g/mol
LogP2.75
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 7796154) has the molecular formula C12H9F6NO3 and a molecular weight of 329.20 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID7796154
Molecular FormulaC12H9F6NO3
Molecular Weight329.20 g/mol
Exact Mass329.05
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H9F6NO3/c1-5(9(19)20)22-10(21)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5H,1H3,(H2,19,20)/t5-/m0/s1
InChIKeyFEHZAWLRUKWVFH-YFKPBYRVSA-N
XLogP2.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314334
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
[(2R)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103643
[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103644
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate (CID 7796154) is [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate is C[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is FEHZAWLRUKWVFH-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H9F6NO3/c1-5(9(19)20)22-10(21)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5H,1H3,(H2,19,20)/t5-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 329.20 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 7796154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).