(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate

C5H8F3NO2 — CID 6992670

IUPAC(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
SMILESC[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3-/m0/s1
InChIKeyBAOLXXJPOPIBKA-HRFVKAFMSA-N
MW171.12 g/mol
LogP-1.45
Rot. Bonds2

About (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate

(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 6992670) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
PubChem CID6992670
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
SMILESC[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3-/m0/s1
InChIKeyBAOLXXJPOPIBKA-HRFVKAFMSA-N
XLogP-1.45
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-azaniumyl-3-methylbutanoate
CID 6971095
2-azaniumyl-3-hydroxybutanoate
CID 15341575
(2R,3S)-2-azaniumyl-3-hydroxybutanoate
CID 6995277
(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate
CID 26082623
1,1,1,3,3,3-hexafluoro-2-methylpropane
CID 158463707
3,3,3-trifluoro-2-hydroxypropanoate
CID 22644142
(2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 7457722
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
CID 87355573
propan-2-ylazanium acetate
CID 22623609
2,3-dihydroxybutanedioate;bis(propan-2-ylazanium)
CID 139301413
(2R,3S)-2-azaniumyl-3-hydroxypentanoate
CID 86308698
(2R,3R)-2-azaniumyl-3-phenylbutanoate
CID 6951461

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate (CID 6992670) is (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate is C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F.
What is the InChIKey of (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is BAOLXXJPOPIBKA-HRFVKAFMSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3-/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate?
(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 171.12 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 6992670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).