methyl (5S)-5-amino-6,6,6-trifluorohexanoate

C7H12F3NO2 — CID 153321759

IUPACmethyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCOC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-13-6(12)4-2-3-5(11)7(8,9)10/h5H,2-4,11H2,1H3/t5-/m0/s1
InChIKeyJULLMMMBODTARU-YFKPBYRVSA-N
MW199.17 g/mol
LogP1.22
Rot. Bonds4

About methyl (5S)-5-amino-6,6,6-trifluorohexanoate

methyl (5S)-5-amino-6,6,6-trifluorohexanoate (PubChem CID 153321759) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl (5S)-5-amino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-amino-6,6,6-trifluorohexanoate
PubChem CID153321759
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namemethyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCOC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-13-6(12)4-2-3-5(11)7(8,9)10/h5H,2-4,11H2,1H3/t5-/m0/s1
InChIKeyJULLMMMBODTARU-YFKPBYRVSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-5-carboxy-1,1,1-trifluoropentan-2-yl]azanium;chloride;hydrate
CID 168331030
Methyl 2-amino-6,6,6-trifluorohexanoate
CID 14394199
Methyl 6,6,6-trifluoronorleucinate
CID 14394200
5-Amino-6,6-difluorohexanoic acid
CID 20543336
fluoro (2R)-2,5-diamino-2-fluorohexanoate
CID 20599333
methyl (2S)-2-amino-4,4-difluorohexanoate
CID 59430998
Methyl 2-amino-4,4-difluorohexanoate
CID 72297010
Methyl 2-amino-6,6,6-trifluorohexanoate;hydrochloride
CID 85597744
(S)-methyl 2-amino-4,4-difluorohexanoate hydrobromide
CID 86625057
Methyl 2-amino-4,4-difluorohexanoate;hydrobromide
CID 87211510
2,2,2-Trifluoroethyl 5,6-diaminohexanoate
CID 87578469
Methyl 2-amino-5,5,6,6,6-pentafluorohexanoate
CID 90115166

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The IUPAC name of methyl (5S)-5-amino-6,6,6-trifluorohexanoate (CID 153321759) is methyl (5S)-5-amino-6,6,6-trifluorohexanoate.
What is the SMILES notation for methyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The canonical SMILES for methyl (5S)-5-amino-6,6,6-trifluorohexanoate is COC(=O)CCC[C@H](N)C(F)(F)F.
What is the InChIKey of methyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The InChIKey is JULLMMMBODTARU-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-13-6(12)4-2-3-5(11)7(8,9)10/h5H,2-4,11H2,1H3/t5-/m0/s1.
What are the key properties of methyl (5S)-5-amino-6,6,6-trifluorohexanoate?
methyl (5S)-5-amino-6,6,6-trifluorohexanoate has a molecular weight of 199.17 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-amino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 153321759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).