ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C7H9F6NO2 — CID 75530087

IUPACethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@@H](N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H9F6NO2/c1-2-16-5(15)3(14)4(6(8,9)10)7(11,12)13/h3-4H,2,14H2,1H3/t3-/m0/s1
InChIKeyPGOSQXOLEQZPBM-VKHMYHEASA-N
MW253.14 g/mol
LogP1.62
Rot. Bonds3

About ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 75530087) has the molecular formula C7H9F6NO2 and a molecular weight of 253.14 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID75530087
Molecular FormulaC7H9F6NO2
Molecular Weight253.14 g/mol
Exact Mass253.05
IUPAC Nameethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@@H](N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H9F6NO2/c1-2-16-5(15)3(14)4(6(8,9)10)7(11,12)13/h3-4H,2,14H2,1H3/t3-/m0/s1
InChIKeyPGOSQXOLEQZPBM-VKHMYHEASA-N
XLogP1.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 75530087) is ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is CCOC(=O)[C@@H](N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is PGOSQXOLEQZPBM-VKHMYHEASA-N. The full InChI is InChI=1S/C7H9F6NO2/c1-2-16-5(15)3(14)4(6(8,9)10)7(11,12)13/h3-4H,2,14H2,1H3/t3-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 253.14 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 75530087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).