(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid

C6H11F3N2O2 — CID 39869181

IUPAC(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
SMILESN[C@H](CC[C@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O2/c7-6(8,9)4(11)2-1-3(10)5(12)13/h3-4H,1-2,10-11H2,(H,12,13)/t3-,4+/m0/s1
InChIKeyOFXDKSSZYVHWQA-IUYQGCFVSA-N
MW200.16 g/mol
LogP0.07
Rot. Bonds4

About (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid

(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid (PubChem CID 39869181) has the molecular formula C6H11F3N2O2 and a molecular weight of 200.16 g/mol. Its IUPAC name is (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
PubChem CID39869181
Molecular FormulaC6H11F3N2O2
Molecular Weight200.16 g/mol
Exact Mass200.08
IUPAC Name(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
SMILESN[C@H](CC[C@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O2/c7-6(8,9)4(11)2-1-3(10)5(12)13/h3-4H,1-2,10-11H2,(H,12,13)/t3-,4+/m0/s1
InChIKeyOFXDKSSZYVHWQA-IUYQGCFVSA-N
XLogP0.07
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
(2S,5R)-2,5-diamino-6-fluorohexanoic acid
CID 89056683
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
(2R,5R)-2-amino-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctanoic acid
CID 44512711
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2,6-diamino-5-hydroxyhexanoic acid;hydrochloride
CID 2724399
(2S)-2,6-diamino-5-deuteriooxyhexanoic acid
CID 57084949
(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid
CID 52938621
(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid
CID 178040034

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid?
The IUPAC name of (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid (CID 39869181) is (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid?
The canonical SMILES for (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid is N[C@H](CC[C@H](N)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid?
The InChIKey is OFXDKSSZYVHWQA-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H11F3N2O2/c7-6(8,9)4(11)2-1-3(10)5(12)13/h3-4H,1-2,10-11H2,(H,12,13)/t3-,4+/m0/s1.
What are the key properties of (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid?
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid has a molecular weight of 200.16 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 39869181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).