(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid

C8H13F3N2O3 — CID 18393057

IUPAC(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid
SMILESNCCCC[C@](N)(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)5(14)7(13,6(15)16)3-1-2-4-12/h1-4,12-13H2,(H,15,16)/t7-/m1/s1
InChIKeyVLSHLUCIIXROQZ-SSDOTTSWSA-N
MW242.20 g/mol
LogP0.03
Rot. Bonds6

About (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid

(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid (PubChem CID 18393057) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid
PubChem CID18393057
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid
SMILESNCCCC[C@](N)(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)5(14)7(13,6(15)16)3-1-2-4-12/h1-4,12-13H2,(H,15,16)/t7-/m1/s1
InChIKeyVLSHLUCIIXROQZ-SSDOTTSWSA-N
XLogP0.03
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid?
The IUPAC name of (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid (CID 18393057) is (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid.
What is the SMILES notation for (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid?
The canonical SMILES for (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid is NCCCC[C@](N)(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid?
The InChIKey is VLSHLUCIIXROQZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)5(14)7(13,6(15)16)3-1-2-4-12/h1-4,12-13H2,(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid?
(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid is sourced from PubChem (CID 18393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).