1,2-diaminoethyl 2,2,2-trifluoroacetate

C4H7F3N2O2 — CID 175017096

IUPAC1,2-diaminoethyl 2,2,2-trifluoroacetate
SMILESNCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c5-4(6,7)3(10)11-2(9)1-8/h2H,1,8-9H2
InChIKeyWRGZDOWZYYHKPV-UHFFFAOYSA-N
MW172.11 g/mol
LogP-0.66
Rot. Bonds2

About 1,2-diaminoethyl 2,2,2-trifluoroacetate

1,2-diaminoethyl 2,2,2-trifluoroacetate (PubChem CID 175017096) has the molecular formula C4H7F3N2O2 and a molecular weight of 172.11 g/mol. Its IUPAC name is 1,2-diaminoethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2-diaminoethyl 2,2,2-trifluoroacetate
PubChem CID175017096
Molecular FormulaC4H7F3N2O2
Molecular Weight172.11 g/mol
Exact Mass172.05
IUPAC Name1,2-diaminoethyl 2,2,2-trifluoroacetate
SMILESNCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c5-4(6,7)3(10)11-2(9)1-8/h2H,1,8-9H2
InChIKeyWRGZDOWZYYHKPV-UHFFFAOYSA-N
XLogP-0.66
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1,2-diaminoethyl 2,2,2-trifluoroacetate (CID 175017096) is 1,2-diaminoethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2-diaminoethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,2-diaminoethyl 2,2,2-trifluoroacetate is NCC(N)OC(=O)C(F)(F)F.
What is the InChIKey of 1,2-diaminoethyl 2,2,2-trifluoroacetate?
The InChIKey is WRGZDOWZYYHKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O2/c5-4(6,7)3(10)11-2(9)1-8/h2H,1,8-9H2.
What are the key properties of 1,2-diaminoethyl 2,2,2-trifluoroacetate?
1,2-diaminoethyl 2,2,2-trifluoroacetate has a molecular weight of 172.11 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175017096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).