1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol

C15H20F3NOS — CID 164919356

IUPAC1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
SMILESC/C(=N/SC(C)(C)C)c1cccc(C(F)(F)C(C)O)c1F
InChIInChI=1S/C15H20F3NOS/c1-9(19-21-14(3,4)5)11-7-6-8-12(13(11)16)15(17,18)10(2)20/h6-8,10,20H,1-5H3/b19-9-
InChIKeyGPLSMVJMRZWEBK-OCKHKDLRSA-N
MW319.39 g/mol
LogP4.55
Rot. Bonds4

About 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol

1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol (PubChem CID 164919356) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
PubChem CID164919356
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
SMILESC/C(=N/SC(C)(C)C)c1cccc(C(F)(F)C(C)O)c1F
InChIInChI=1S/C15H20F3NOS/c1-9(19-21-14(3,4)5)11-7-6-8-12(13(11)16)15(17,18)10(2)20/h6-8,10,20H,1-5H3/b19-9-
InChIKeyGPLSMVJMRZWEBK-OCKHKDLRSA-N
XLogP4.55
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.55
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

3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
CID 156745497
N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine
CID 174890711
N-tert-butylsulfanyl-1-[3-[cyclopentyl(difluoro)methyl]-2-fluorophenyl]ethanimine
CID 174040917
(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine
CID 166147462
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
(2R)-1,1-difluoro-1-(2-fluoro-3-methylphenyl)propan-2-ol;ethane
CID 164918881
(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol
CID 144942795
1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone
CID 138750720
1,1-difluoro-1-phenylpropan-2-ol
CID 23235127
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
2-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)benzamide
CID 112698072

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?
The IUPAC name of 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol (CID 164919356) is 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?
The canonical SMILES for 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol is C/C(=N/SC(C)(C)C)c1cccc(C(F)(F)C(C)O)c1F.
What is the InChIKey of 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?
The InChIKey is GPLSMVJMRZWEBK-OCKHKDLRSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-9(19-21-14(3,4)5)11-7-6-8-12(13(11)16)15(17,18)10(2)20/h6-8,10,20H,1-5H3/b19-9-.
What are the key properties of 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?
1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol has a molecular weight of 319.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 164919356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).