N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide

C10H8ClF4NO3S — CID 71017015

IUPACN-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC(=O)c1cc(NS(=O)(=O)C(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C10H8ClF4NO3S/c1-2-9(17)5-3-8(6(11)4-7(5)12)16-20(18,19)10(13,14)15/h3-4,16H,2H2,1H3
InChIKeyMELSVZHHLNAODO-UHFFFAOYSA-N
MW333.69 g/mol
LogP3.33
Rot. Bonds4

About N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide

N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 71017015) has the molecular formula C10H8ClF4NO3S and a molecular weight of 333.69 g/mol. Its IUPAC name is N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID71017015
Molecular FormulaC10H8ClF4NO3S
Molecular Weight333.69 g/mol
Exact Mass332.98
IUPAC NameN-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC(=O)c1cc(NS(=O)(=O)C(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C10H8ClF4NO3S/c1-2-9(17)5-3-8(6(11)4-7(5)12)16-20(18,19)10(13,14)15/h3-4,16H,2H2,1H3
InChIKeyMELSVZHHLNAODO-UHFFFAOYSA-N
XLogP3.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichloro-3-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide
CID 70986346
4-chloro-N-ethyl-2-fluoro-5-(methanesulfonamido)benzamide
CID 70968696
4-chloro-N-ethyl-2-fluoro-5-propanoylbenzenesulfonamide
CID 70931222
1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 150013238
4-chloro-N-cyclopropyl-2-fluoro-5-propanoylbenzenesulfonamide
CID 70931223
N-(3-fluoro-4-propanoylphenyl)methanesulfonamide;propane
CID 142910811
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43604958
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide (CID 71017015) is N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide is CCC(=O)c1cc(NS(=O)(=O)C(F)(F)F)c(Cl)cc1F.
What is the InChIKey of N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MELSVZHHLNAODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF4NO3S/c1-2-9(17)5-3-8(6(11)4-7(5)12)16-20(18,19)10(13,14)15/h3-4,16H,2H2,1H3.
What are the key properties of N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide?
N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 333.69 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71017015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).