[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate

C14H18F3NO2 — CID 171044379

IUPAC[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(C)(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-9(18)12(19)20-13(2,3)8-10-4-6-11(7-5-10)14(15,16)17/h4-7,9H,8,18H2,1-3H3/t9-/m0/s1
InChIKeyXURZDQKWBFJVTE-VIFPVBQESA-N
MW289.30 g/mol
LogP2.92
Rot. Bonds4

About [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate

[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 171044379) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
PubChem CID171044379
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(C)(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-9(18)12(19)20-13(2,3)8-10-4-6-11(7-5-10)14(15,16)17/h4-7,9H,8,18H2,1-3H3/t9-/m0/s1
InChIKeyXURZDQKWBFJVTE-VIFPVBQESA-N
XLogP2.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate (CID 171044379) is [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC(C)(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is XURZDQKWBFJVTE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-9(18)12(19)20-13(2,3)8-10-4-6-11(7-5-10)14(15,16)17/h4-7,9H,8,18H2,1-3H3/t9-/m0/s1.
What are the key properties of [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate?
[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 289.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 171044379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).