2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride

C12H15ClFNO — CID 117048072

IUPAC2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(N)cc1F
InChIInChI=1S/C12H15ClFNO/c1-7(2)12(3,11(13)16)9-5-4-8(15)6-10(9)14/h4-7H,15H2,1-3H3
InChIKeyVDCXKPPLFOATLH-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.09
Rot. Bonds3

About 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride

2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride (PubChem CID 117048072) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride
PubChem CID117048072
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(N)cc1F
InChIInChI=1S/C12H15ClFNO/c1-7(2)12(3,11(13)16)9-5-4-8(15)6-10(9)14/h4-7H,15H2,1-3H3
InChIKeyVDCXKPPLFOATLH-UHFFFAOYSA-N
XLogP3.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride?
The IUPAC name of 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride (CID 117048072) is 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride is CC(C)C(C)(C(=O)Cl)c1ccc(N)cc1F.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride?
The InChIKey is VDCXKPPLFOATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-7(2)12(3,11(13)16)9-5-4-8(15)6-10(9)14/h4-7H,15H2,1-3H3.
What are the key properties of 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride?
2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride has a molecular weight of 243.71 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride is sourced from PubChem (CID 117048072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).