N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide

C11H11F4NOS — CID 89470106

IUPACN-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NOS/c1-3-10(17)16(2)9-5-4-7(6-8(9)12)18-11(13,14)15/h4-6H,3H2,1-2H3
InChIKeyKRTVRPKHQILWST-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.81
Rot. Bonds3

About N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide

N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide (PubChem CID 89470106) has the molecular formula C11H11F4NOS and a molecular weight of 281.27 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide
PubChem CID89470106
Molecular FormulaC11H11F4NOS
Molecular Weight281.27 g/mol
Exact Mass281.05
IUPAC NameN-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NOS/c1-3-10(17)16(2)9-5-4-7(6-8(9)12)18-11(13,14)15/h4-6H,3H2,1-2H3
InChIKeyKRTVRPKHQILWST-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide?
The IUPAC name of N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide (CID 89470106) is N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(SC(F)(F)F)cc1F.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide?
The InChIKey is KRTVRPKHQILWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NOS/c1-3-10(17)16(2)9-5-4-7(6-8(9)12)18-11(13,14)15/h4-6H,3H2,1-2H3.
What are the key properties of N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide?
N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide has a molecular weight of 281.27 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-N-methylpropanamide is sourced from PubChem (CID 89470106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).