2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide

C14H17F4NO2S — CID 121334358

IUPAC2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(CF)(c1ccccc1F)C(F)(F)C=O
InChIInChI=1S/C14H17F4NO2S/c1-12(2,3)22(21)19-13(8-15,14(17,18)9-20)10-6-4-5-7-11(10)16/h4-7,9,19H,8H2,1-3H3
InChIKeyUKIHGPSECKMEDI-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.88
Rot. Bonds6

About 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide

2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide (PubChem CID 121334358) has the molecular formula C14H17F4NO2S and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
PubChem CID121334358
Molecular FormulaC14H17F4NO2S
Molecular Weight339.35 g/mol
Exact Mass339.09
IUPAC Name2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(CF)(c1ccccc1F)C(F)(F)C=O
InChIInChI=1S/C14H17F4NO2S/c1-12(2,3)22(21)19-13(8-15,14(17,18)9-20)10-6-4-5-7-11(10)16/h4-7,9,19H,8H2,1-3H3
InChIKeyUKIHGPSECKMEDI-UHFFFAOYSA-N
XLogP2.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 158506836
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 118866341
(R)-N-[(2R,3R)-2-(2-fluorophenyl)-3-methoxy-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90147603
(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
2-fluoro-2-(2-fluorophenyl)propanal
CID 105434360
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide (CID 121334358) is 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide is CC(C)(C)S(=O)NC(CF)(c1ccccc1F)C(F)(F)C=O.
What is the InChIKey of 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The InChIKey is UKIHGPSECKMEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2S/c1-12(2,3)22(21)19-13(8-15,14(17,18)9-20)10-6-4-5-7-11(10)16/h4-7,9,19H,8H2,1-3H3.
What are the key properties of 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide has a molecular weight of 339.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 121334358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).