methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate

C12H12ClF2NO3 — CID 166431779

IUPACmethyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate
SMILESCOC(=O)c1ccc(C(F)(F)CNC(=O)CCl)cc1
InChIInChI=1S/C12H12ClF2NO3/c1-19-11(18)8-2-4-9(5-3-8)12(14,15)7-16-10(17)6-13/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyOYNHKAPVTQBGTN-UHFFFAOYSA-N
MW291.68 g/mol
LogP1.92
Rot. Bonds5

About methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate

methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate (PubChem CID 166431779) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate
PubChem CID166431779
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Namemethyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate
SMILESCOC(=O)c1ccc(C(F)(F)CNC(=O)CCl)cc1
InChIInChI=1S/C12H12ClF2NO3/c1-19-11(18)8-2-4-9(5-3-8)12(14,15)7-16-10(17)6-13/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyOYNHKAPVTQBGTN-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate 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

methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[(2-methyl-2-phenylpropyl)carbamoyl]benzoate
CID 46400629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate (CID 166431779) is methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate is COC(=O)c1ccc(C(F)(F)CNC(=O)CCl)cc1.
What is the InChIKey of methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate?
The InChIKey is OYNHKAPVTQBGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-19-11(18)8-2-4-9(5-3-8)12(14,15)7-16-10(17)6-13/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate?
methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate has a molecular weight of 291.68 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate is sourced from PubChem (CID 166431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).