N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide

C13H12ClF4NO2 — CID 18386561

IUPACN-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)c1c(F)cc(Cl)cc1C(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF4NO2/c1-6(2)12(21)19(3)10-8(11(20)13(16,17)18)4-7(14)5-9(10)15/h4-6H,1-3H3
InChIKeyVKQILTMIPZJBBF-UHFFFAOYSA-N
MW325.69 g/mol
LogP3.84
Rot. Bonds3

About N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide

N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 18386561) has the molecular formula C13H12ClF4NO2 and a molecular weight of 325.69 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide
PubChem CID18386561
Molecular FormulaC13H12ClF4NO2
Molecular Weight325.69 g/mol
Exact Mass325.05
IUPAC NameN-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)c1c(F)cc(Cl)cc1C(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF4NO2/c1-6(2)12(21)19(3)10-8(11(20)13(16,17)18)4-7(14)5-9(10)15/h4-6H,1-3H3
InChIKeyVKQILTMIPZJBBF-UHFFFAOYSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide (CID 18386561) is N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide is CC(C)C(=O)N(C)c1c(F)cc(Cl)cc1C(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide?
The InChIKey is VKQILTMIPZJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4NO2/c1-6(2)12(21)19(3)10-8(11(20)13(16,17)18)4-7(14)5-9(10)15/h4-6H,1-3H3.
What are the key properties of N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide?
N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 325.69 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 18386561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).