propan-2-yl 3-azido-3,3-difluoropropanoate

C6H9F2N3O2 — CID 14616846

IUPACpropan-2-yl 3-azido-3,3-difluoropropanoate
SMILESCC(C)OC(=O)CC(F)(F)N=[N+]=[N-]
InChIInChI=1S/C6H9F2N3O2/c1-4(2)13-5(12)3-6(7,8)10-11-9/h4H,3H2,1-2H3
InChIKeyAFEVZLINUSPBIY-UHFFFAOYSA-N
MW193.15 g/mol
LogP2.23
Rot. Bonds4

About propan-2-yl 3-azido-3,3-difluoropropanoate

propan-2-yl 3-azido-3,3-difluoropropanoate (PubChem CID 14616846) has the molecular formula C6H9F2N3O2 and a molecular weight of 193.15 g/mol. Its IUPAC name is propan-2-yl 3-azido-3,3-difluoropropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-azido-3,3-difluoropropanoate
PubChem CID14616846
Molecular FormulaC6H9F2N3O2
Molecular Weight193.15 g/mol
Exact Mass193.07
IUPAC Namepropan-2-yl 3-azido-3,3-difluoropropanoate
SMILESCC(C)OC(=O)CC(F)(F)N=[N+]=[N-]
InChIInChI=1S/C6H9F2N3O2/c1-4(2)13-5(12)3-6(7,8)10-11-9/h4H,3H2,1-2H3
InChIKeyAFEVZLINUSPBIY-UHFFFAOYSA-N
XLogP2.23
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 52.23
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
CID 82953795
dipropan-2-yl 2-hydroxy-2-methylbutanedioate
CID 87505612
tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate
CID 87504133
2,2,2-trifluoroethyl 3-azidobutanoate
CID 102294177
propan-2-yl 6-azido-5-methoxy-3-oxohexanoate
CID 11459174
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896
propan-2-yl (4S)-4-amino-5,5,5-trifluoropentanoate
CID 153321783
propan-2-yl 2-(fluoroamino)acetate
CID 89108971
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-azido-3,3-difluoropropanoate?
The IUPAC name of propan-2-yl 3-azido-3,3-difluoropropanoate (CID 14616846) is propan-2-yl 3-azido-3,3-difluoropropanoate.
What is the SMILES notation for propan-2-yl 3-azido-3,3-difluoropropanoate?
The canonical SMILES for propan-2-yl 3-azido-3,3-difluoropropanoate is CC(C)OC(=O)CC(F)(F)N=[N+]=[N-].
What is the InChIKey of propan-2-yl 3-azido-3,3-difluoropropanoate?
The InChIKey is AFEVZLINUSPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O2/c1-4(2)13-5(12)3-6(7,8)10-11-9/h4H,3H2,1-2H3.
What are the key properties of propan-2-yl 3-azido-3,3-difluoropropanoate?
propan-2-yl 3-azido-3,3-difluoropropanoate has a molecular weight of 193.15 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-azido-3,3-difluoropropanoate is sourced from PubChem (CID 14616846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).