N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide

C12H16ClFN2O — CID 56839978

IUPACN-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(N)c1F
InChIInChI=1S/C12H16ClFN2O/c1-12(2,3)11(17)16-6-7-4-5-8(13)10(15)9(7)14/h4-5H,6,15H2,1-3H3,(H,16,17)
InChIKeyWVQZPJWXBULZCV-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.72
Rot. Bonds2

About N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide

N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 56839978) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide
PubChem CID56839978
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC NameN-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(N)c1F
InChIInChI=1S/C12H16ClFN2O/c1-12(2,3)11(17)16-6-7-4-5-8(13)10(15)9(7)14/h4-5H,6,15H2,1-3H3,(H,16,17)
InChIKeyWVQZPJWXBULZCV-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide (CID 56839978) is N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(N)c1F.
What is the InChIKey of N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is WVQZPJWXBULZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-12(2,3)11(17)16-6-7-4-5-8(13)10(15)9(7)14/h4-5H,6,15H2,1-3H3,(H,16,17).
What are the key properties of N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide?
N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 258.72 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-chloro-2-fluorophenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 56839978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).