propyl (5R)-5-amino-6,6,6-trifluorohexanoate

C9H16F3NO2 — CID 153321760

IUPACpropyl (5R)-5-amino-6,6,6-trifluorohexanoate
SMILESCCCOC(=O)CCC[C@@H](N)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-2-6-15-8(14)5-3-4-7(13)9(10,11)12/h7H,2-6,13H2,1H3/t7-/m1/s1
InChIKeyHOCJCLIUNCCYNR-SSDOTTSWSA-N
MW227.23 g/mol
LogP2.00
Rot. Bonds6

About propyl (5R)-5-amino-6,6,6-trifluorohexanoate

propyl (5R)-5-amino-6,6,6-trifluorohexanoate (PubChem CID 153321760) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is propyl (5R)-5-amino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namepropyl (5R)-5-amino-6,6,6-trifluorohexanoate
PubChem CID153321760
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namepropyl (5R)-5-amino-6,6,6-trifluorohexanoate
SMILESCCCOC(=O)CCC[C@@H](N)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-2-6-15-8(14)5-3-4-7(13)9(10,11)12/h7H,2-6,13H2,1H3/t7-/m1/s1
InChIKeyHOCJCLIUNCCYNR-SSDOTTSWSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Ethyl 2-amino-6,6,6-trifluorohexanoate
CID 66518203
2,2,2-Trifluoroethyl 5,6-diaminohexanoate
CID 87578469
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
5-Aminohexyl 2,2,2-trifluoroacetate
CID 123153600
6-O-butyl 1-O-ethyl 2-amino-3-(trifluoromethyl)hexanedioate
CID 151311761
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
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

Frequently Asked Questions

What is the IUPAC name of propyl (5R)-5-amino-6,6,6-trifluorohexanoate?
The IUPAC name of propyl (5R)-5-amino-6,6,6-trifluorohexanoate (CID 153321760) is propyl (5R)-5-amino-6,6,6-trifluorohexanoate.
What is the SMILES notation for propyl (5R)-5-amino-6,6,6-trifluorohexanoate?
The canonical SMILES for propyl (5R)-5-amino-6,6,6-trifluorohexanoate is CCCOC(=O)CCC[C@@H](N)C(F)(F)F.
What is the InChIKey of propyl (5R)-5-amino-6,6,6-trifluorohexanoate?
The InChIKey is HOCJCLIUNCCYNR-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-2-6-15-8(14)5-3-4-7(13)9(10,11)12/h7H,2-6,13H2,1H3/t7-/m1/s1.
What are the key properties of propyl (5R)-5-amino-6,6,6-trifluorohexanoate?
propyl (5R)-5-amino-6,6,6-trifluorohexanoate has a molecular weight of 227.23 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (5R)-5-amino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 153321760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).