[(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate

C12H15ClFNO2 — CID 174793655

IUPAC[(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFNO2/c1-12(2,3)11(16)17-15-7-8-5-4-6-9(13)10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyKCQYJPPLTFQXOH-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.07
Rot. Bonds3

About [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate

[(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate (PubChem CID 174793655) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate
PubChem CID174793655
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name[(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFNO2/c1-12(2,3)11(16)17-15-7-8-5-4-6-9(13)10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyKCQYJPPLTFQXOH-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

n-(3-Chloro-4-fluoro-benzyl)-o-methyl-hydroxylamine
CID 12146882
n-(2-Chloro-4-fluoro-benzyl)-o-methyl-hydroxylamine
CID 22485666
(1R)-1-(3-chloro-2-fluorophenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 68284076
1-(3-chloro-4-fluorophenyl)-N-methoxyethanamine
CID 78968847
(4-Chlorophenyl)methanamine;2,2,2-trifluoroacetic acid
CID 85605860
[(2-Fluorophenyl)methylamino] 2,2-dimethylpropanoate
CID 174837495
Methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate
CID 55086733
1-(2-chloro-6-fluorophenyl)-N-ethoxymethanamine
CID 60702242
1-(2-chloro-6-fluorophenyl)-N-methoxymethanamine
CID 60702350
1-(2-chloro-4-fluorophenyl)-N-ethoxymethanamine
CID 60702462
Methyl 3-[(3-chloro-4-fluorophenyl)methylamino]propanoate
CID 62537293
1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine
CID 78968840

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
The IUPAC name of [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate (CID 174793655) is [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONCc1cccc(Cl)c1F.
What is the InChIKey of [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
The InChIKey is KCQYJPPLTFQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,3)11(16)17-15-7-8-5-4-6-9(13)10(8)14/h4-6,15H,7H2,1-3H3.
What are the key properties of [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
[(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate has a molecular weight of 259.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174793655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).