methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate

C11H10BrClFNO3 — CID 166427854

IUPACmethyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
SMILESCOC(=O)C(NC(=O)C(F)Cl)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrClFNO3/c1-18-11(17)8(15-10(16)9(13)14)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3,(H,15,16)
InChIKeyXCRPULATYRKDKN-UHFFFAOYSA-N
MW338.56 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate

methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate (PubChem CID 166427854) has the molecular formula C11H10BrClFNO3 and a molecular weight of 338.56 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
PubChem CID166427854
Molecular FormulaC11H10BrClFNO3
Molecular Weight338.56 g/mol
Exact Mass336.95
IUPAC Namemethyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
SMILESCOC(=O)C(NC(=O)C(F)Cl)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrClFNO3/c1-18-11(17)8(15-10(16)9(13)14)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3,(H,15,16)
InChIKeyXCRPULATYRKDKN-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl (2R)-2-(4-bromophenyl)-2-[[(2R)-2-ethoxypropanoyl]amino]acetate
CID 94819141
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759
methyl (2R)-2-(4-bromophenyl)-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]acetate
CID 124839584
methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate
CID 52537516
methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
CID 94814289
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 2-(4-bromophenyl)-2-(2-chloroanilino)acetate
CID 60991666
methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate
CID 47085619
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)acetate
CID 60993451
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate (CID 166427854) is methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate is COC(=O)C(NC(=O)C(F)Cl)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate?
The InChIKey is XCRPULATYRKDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFNO3/c1-18-11(17)8(15-10(16)9(13)14)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3,(H,15,16).
What are the key properties of methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate?
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate has a molecular weight of 338.56 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate is sourced from PubChem (CID 166427854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).