tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate

C12H12ClFN2O6 — CID 14912738

IUPACtert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
SMILESCC(C)(C)OC(=O)C(Cl)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClFN2O6/c1-12(2,3)22-11(17)10(13)6-4-7(14)9(16(20)21)5-8(6)15(18)19/h4-5,10H,1-3H3
InChIKeyBDAQFZJBUXLCCR-UHFFFAOYSA-N
MW334.69 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate

tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate (PubChem CID 14912738) has the molecular formula C12H12ClFN2O6 and a molecular weight of 334.69 g/mol. Its IUPAC name is tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
PubChem CID14912738
Molecular FormulaC12H12ClFN2O6
Molecular Weight334.69 g/mol
Exact Mass334.04
IUPAC Nametert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
SMILESCC(C)(C)OC(=O)C(Cl)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClFN2O6/c1-12(2,3)22-11(17)10(13)6-4-7(14)9(16(20)21)5-8(6)15(18)19/h4-5,10H,1-3H3
InChIKeyBDAQFZJBUXLCCR-UHFFFAOYSA-N
XLogP3.26
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate 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

dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
CID 23541886
tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68903254
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate
CID 22097018
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate?
The IUPAC name of tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate (CID 14912738) is tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate.
What is the SMILES notation for tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate?
The canonical SMILES for tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate is CC(C)(C)OC(=O)C(Cl)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate?
The InChIKey is BDAQFZJBUXLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O6/c1-12(2,3)22-11(17)10(13)6-4-7(14)9(16(20)21)5-8(6)15(18)19/h4-5,10H,1-3H3.
What are the key properties of tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate?
tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate has a molecular weight of 334.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate is sourced from PubChem (CID 14912738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).