N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide

C13H14ClFN2OS — CID 56840194

IUPACN-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(N=C=S)c1F
InChIInChI=1S/C13H14ClFN2OS/c1-13(2,3)12(18)16-6-8-4-5-9(14)11(10(8)15)17-7-19/h4-5H,6H2,1-3H3,(H,16,18)
InChIKeyZZAOUWQJEREKAY-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.88
Rot. Bonds3

About N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide

N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 56840194) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide
PubChem CID56840194
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC NameN-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(N=C=S)c1F
InChIInChI=1S/C13H14ClFN2OS/c1-13(2,3)12(18)16-6-8-4-5-9(14)11(10(8)15)17-7-19/h4-5H,6H2,1-3H3,(H,16,18)
InChIKeyZZAOUWQJEREKAY-UHFFFAOYSA-N
XLogP3.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide (CID 56840194) is N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(N=C=S)c1F.
What is the InChIKey of N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is ZZAOUWQJEREKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-13(2,3)12(18)16-6-8-4-5-9(14)11(10(8)15)17-7-19/h4-5H,6H2,1-3H3,(H,16,18).
What are the key properties of N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide?
N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 300.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluoro-3-isothiocyanatophenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 56840194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).