3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol

C16H22F3NOS — CID 156745497

IUPAC3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
SMILESC/C(=N\SC(C)(C)C)c1cccc(C(F)(F)C(C)CO)c1F
InChIInChI=1S/C16H22F3NOS/c1-10(9-21)16(18,19)13-8-6-7-12(14(13)17)11(2)20-22-15(3,4)5/h6-8,10,21H,9H2,1-5H3/b20-11+
InChIKeyOHPMAKNPQIHDIJ-RGVLZGJSSA-N
MW333.42 g/mol
LogP4.80
Rot. Bonds5

About 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol

3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol (PubChem CID 156745497) has the molecular formula C16H22F3NOS and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
PubChem CID156745497
Molecular FormulaC16H22F3NOS
Molecular Weight333.42 g/mol
Exact Mass333.14
IUPAC Name3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
SMILESC/C(=N\SC(C)(C)C)c1cccc(C(F)(F)C(C)CO)c1F
InChIInChI=1S/C16H22F3NOS/c1-10(9-21)16(18,19)13-8-6-7-12(14(13)17)11(2)20-22-15(3,4)5/h6-8,10,21H,9H2,1-5H3/b20-11+
InChIKeyOHPMAKNPQIHDIJ-RGVLZGJSSA-N
XLogP4.80
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 164919356
(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine
CID 166147462
N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine
CID 174890711
N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine
CID 174040917
1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone
CID 138750720
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol
CID 144942795
(4R)-5-(3-bromo-2-fluorophenyl)-5,5-difluoro-4-methylpentan-1-ol
CID 138750776
(4R)-5-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5,5-difluoro-4-methylpentan-1-ol
CID 155479457
(E)-N-tert-butylsulfanyl-1-phenylpropan-2-imine
CID 130421182
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
(2R)-1,1-difluoro-1-(2-fluoro-3-methylphenyl)propan-2-ol;ethane
CID 164918881

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol?
The IUPAC name of 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol (CID 156745497) is 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol.
What is the SMILES notation for 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol?
The canonical SMILES for 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol is C/C(=N\SC(C)(C)C)c1cccc(C(F)(F)C(C)CO)c1F.
What is the InChIKey of 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol?
The InChIKey is OHPMAKNPQIHDIJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H22F3NOS/c1-10(9-21)16(18,19)13-8-6-7-12(14(13)17)11(2)20-22-15(3,4)5/h6-8,10,21H,9H2,1-5H3/b20-11+.
What are the key properties of 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol?
3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol has a molecular weight of 333.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol is sourced from PubChem (CID 156745497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).