propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate

C9H16F3NO2 — CID 153321771

IUPACpropan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCC(C)OC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)15-8(14)5-3-4-7(13)9(10,11)12/h6-7H,3-5,13H2,1-2H3/t7-/m0/s1
InChIKeyUSOIIUPDROLHED-ZETCQYMHSA-N
MW227.23 g/mol
LogP2.00
Rot. Bonds5

About propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate

propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate (PubChem CID 153321771) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namepropan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate
PubChem CID153321771
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namepropan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCC(C)OC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)15-8(14)5-3-4-7(13)9(10,11)12/h6-7H,3-5,13H2,1-2H3/t7-/m0/s1
InChIKeyUSOIIUPDROLHED-ZETCQYMHSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-[(1R)-1-amino-2,2,2-trifluoroethyl]oxolan-2-one
CID 130982547
2,2,2-Trifluoroethyl 5,6-diaminohexanoate
CID 87578469
ethyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 152405664
methyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321758
methyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321759
propyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321760
tert-butyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321762
2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321763
tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321767
2-methylpropyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321768
propan-2-yl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321772
butyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321773

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate?
The IUPAC name of propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate (CID 153321771) is propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate.
What is the SMILES notation for propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate?
The canonical SMILES for propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate is CC(C)OC(=O)CCC[C@H](N)C(F)(F)F.
What is the InChIKey of propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate?
The InChIKey is USOIIUPDROLHED-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)15-8(14)5-3-4-7(13)9(10,11)12/h6-7H,3-5,13H2,1-2H3/t7-/m0/s1.
What are the key properties of propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate?
propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate has a molecular weight of 227.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 153321771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).