2,2,2-trifluoroethyl 3-azidobutanoate

C6H8F3N3O2 — CID 102294177

IUPAC2,2,2-trifluoroethyl 3-azidobutanoate
SMILESCC(CC(=O)OCC(F)(F)F)N=[N+]=[N-]
InChIInChI=1S/C6H8F3N3O2/c1-4(11-12-10)2-5(13)14-3-6(7,8)9/h4H,2-3H2,1H3
InChIKeyFFXXKGRWPWHTFZ-UHFFFAOYSA-N
MW211.14 g/mol
LogP2.18
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-azidobutanoate

2,2,2-trifluoroethyl 3-azidobutanoate (PubChem CID 102294177) has the molecular formula C6H8F3N3O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-azidobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-azidobutanoate
PubChem CID102294177
Molecular FormulaC6H8F3N3O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC Name2,2,2-trifluoroethyl 3-azidobutanoate
SMILESCC(CC(=O)OCC(F)(F)F)N=[N+]=[N-]
InChIInChI=1S/C6H8F3N3O2/c1-4(11-12-10)2-5(13)14-3-6(7,8)9/h4H,2-3H2,1H3
InChIKeyFFXXKGRWPWHTFZ-UHFFFAOYSA-N
XLogP2.18
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 3-azidobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
3-azido-N-[4-(3-azidobutanoylamino)butyl]butanamide
CID 15725826
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
2-azido-1-fluoropropane
CID 90071862
2,4-diazidopentane
CID 78066525
4-azidopentyl acetate
CID 118324349
ethyl (2S)-2-azidopropanoate
CID 15266179
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-azidobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-azidobutanoate (CID 102294177) is 2,2,2-trifluoroethyl 3-azidobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-azidobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-azidobutanoate is CC(CC(=O)OCC(F)(F)F)N=[N+]=[N-].
What is the InChIKey of 2,2,2-trifluoroethyl 3-azidobutanoate?
The InChIKey is FFXXKGRWPWHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2/c1-4(11-12-10)2-5(13)14-3-6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-azidobutanoate?
2,2,2-trifluoroethyl 3-azidobutanoate has a molecular weight of 211.14 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-azidobutanoate is sourced from PubChem (CID 102294177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).