methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate

C12H15ClFNO2 — CID 54252761

IUPACmethyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)6-7-4-10(15)9(14)5-8(7)13/h4-5H,6,15H2,1-3H3
InChIKeyQXXXCISUWZFXGI-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.80
Rot. Bonds3

About methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate

methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 54252761) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID54252761
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)6-7-4-10(15)9(14)5-8(7)13/h4-5H,6,15H2,1-3H3
InChIKeyQXXXCISUWZFXGI-UHFFFAOYSA-N
XLogP2.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate (CID 54252761) is methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc(N)c(F)cc1Cl.
What is the InChIKey of methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is QXXXCISUWZFXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)6-7-4-10(15)9(14)5-8(7)13/h4-5H,6,15H2,1-3H3.
What are the key properties of methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate?
methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 259.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 54252761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).