2,2,2-trifluoroethyl 3-amino-3-iminopropanoate

C5H7F3N2O2 — CID 142577922

IUPAC2,2,2-trifluoroethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3N2O2/c6-5(7,8)2-12-4(11)1-3(9)10/h1-2H2,(H3,9,10)
InChIKeyZNORUUJBTONFKL-UHFFFAOYSA-N
MW184.12 g/mol
LogP0.42
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate

2,2,2-trifluoroethyl 3-amino-3-iminopropanoate (PubChem CID 142577922) has the molecular formula C5H7F3N2O2 and a molecular weight of 184.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-amino-3-iminopropanoate
PubChem CID142577922
Molecular FormulaC5H7F3N2O2
Molecular Weight184.12 g/mol
Exact Mass184.05
IUPAC Name2,2,2-trifluoroethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3N2O2/c6-5(7,8)2-12-4(11)1-3(9)10/h1-2H2,(H3,9,10)
InChIKeyZNORUUJBTONFKL-UHFFFAOYSA-N
XLogP0.42
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 3-amino-3-(2,2,2-trifluoroethoxyimino)propanoate
CID 141724296
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
CID 142577927
Amidinoacetic acid n-propyl ester
CID 12391078
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate;hydrochloride
CID 142577926
(1-Amino-3-ethoxy-3-oxopropylidene)azanium
CID 6346813

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate (CID 142577922) is 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate?
The InChIKey is ZNORUUJBTONFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O2/c6-5(7,8)2-12-4(11)1-3(9)10/h1-2H2,(H3,9,10).
What are the key properties of 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate?
2,2,2-trifluoroethyl 3-amino-3-iminopropanoate has a molecular weight of 184.12 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 142577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).