2,2,2-trifluoroethyl 5,6-diaminohexanoate

C8H15F3N2O2 — CID 87578469

IUPAC2,2,2-trifluoroethyl 5,6-diaminohexanoate
SMILESNCC(N)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c9-8(10,11)5-15-7(14)3-1-2-6(13)4-12/h6H,1-5,12-13H2
InChIKeyVDMZYDRMQFEBIT-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.55
Rot. Bonds6

About 2,2,2-trifluoroethyl 5,6-diaminohexanoate

2,2,2-trifluoroethyl 5,6-diaminohexanoate (PubChem CID 87578469) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5,6-diaminohexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5,6-diaminohexanoate
PubChem CID87578469
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name2,2,2-trifluoroethyl 5,6-diaminohexanoate
SMILESNCC(N)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c9-8(10,11)5-15-7(14)3-1-2-6(13)4-12/h6H,1-5,12-13H2
InChIKeyVDMZYDRMQFEBIT-UHFFFAOYSA-N
XLogP0.55
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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 5,6-diaminohexanoate?
The IUPAC name of 2,2,2-trifluoroethyl 5,6-diaminohexanoate (CID 87578469) is 2,2,2-trifluoroethyl 5,6-diaminohexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5,6-diaminohexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5,6-diaminohexanoate is NCC(N)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 5,6-diaminohexanoate?
The InChIKey is VDMZYDRMQFEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c9-8(10,11)5-15-7(14)3-1-2-6(13)4-12/h6H,1-5,12-13H2.
What are the key properties of 2,2,2-trifluoroethyl 5,6-diaminohexanoate?
2,2,2-trifluoroethyl 5,6-diaminohexanoate has a molecular weight of 228.21 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5,6-diaminohexanoate is sourced from PubChem (CID 87578469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).