ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid

C9H18F3NO2 — CID 142165626

IUPACethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
SMILESCC.CN[C@@H](C[C@H](C)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2.C2H6/c1-4(7(8,9)10)3-5(11-2)6(12)13;1-2/h4-5,11H,3H2,1-2H3,(H,12,13);1-2H3/t4-,5-;/m0./s1
InChIKeyWYQDESOCBBBPEP-FHAQVOQBSA-N
MW229.24 g/mol
LogP2.27
Rot. Bonds4

About ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid

ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid (PubChem CID 142165626) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Nameethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
PubChem CID142165626
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Nameethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
SMILESCC.CN[C@@H](C[C@H](C)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2.C2H6/c1-4(7(8,9)10)3-5(11-2)6(12)13;1-2/h4-5,11H,3H2,1-2H3,(H,12,13);1-2H3/t4-,5-;/m0./s1
InChIKeyWYQDESOCBBBPEP-FHAQVOQBSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid (CID 142165626) is ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid is CC.CN[C@@H](C[C@H](C)C(F)(F)F)C(=O)O.
What is the InChIKey of ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
The InChIKey is WYQDESOCBBBPEP-FHAQVOQBSA-N. The full InChI is InChI=1S/C7H12F3NO2.C2H6/c1-4(7(8,9)10)3-5(11-2)6(12)13;1-2/h4-5,11H,3H2,1-2H3,(H,12,13);1-2H3/t4-,5-;/m0./s1.
What are the key properties of ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid has a molecular weight of 229.24 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 142165626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).