2,2,2-trifluoroethyl 2,3-diaminohexanoate

C8H15F3N2O2 — CID 87578467

IUPAC2,2,2-trifluoroethyl 2,3-diaminohexanoate
SMILESCCCC(N)C(N)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-2-3-5(12)6(13)7(14)15-4-8(9,10)11/h5-6H,2-4,12-13H2,1H3
InChIKeyNCCSSOLJLSYLDY-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.55
Rot. Bonds5

About 2,2,2-trifluoroethyl 2,3-diaminohexanoate

2,2,2-trifluoroethyl 2,3-diaminohexanoate (PubChem CID 87578467) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,3-diaminohexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,3-diaminohexanoate
PubChem CID87578467
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name2,2,2-trifluoroethyl 2,3-diaminohexanoate
SMILESCCCC(N)C(N)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-2-3-5(12)6(13)7(14)15-4-8(9,10)11/h5-6H,2-4,12-13H2,1H3
InChIKeyNCCSSOLJLSYLDY-UHFFFAOYSA-N
XLogP0.55
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,3-diaminohexanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,3-diaminohexanoate (CID 87578467) is 2,2,2-trifluoroethyl 2,3-diaminohexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,3-diaminohexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,3-diaminohexanoate is CCCC(N)C(N)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2,3-diaminohexanoate?
The InChIKey is NCCSSOLJLSYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-2-3-5(12)6(13)7(14)15-4-8(9,10)11/h5-6H,2-4,12-13H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2,3-diaminohexanoate?
2,2,2-trifluoroethyl 2,3-diaminohexanoate has a molecular weight of 228.21 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,3-diaminohexanoate is sourced from PubChem (CID 87578467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).