4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine

C16H8F4N2O3S — CID 140758825

IUPAC4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine
SMILES[H]/N=C1/c2c(ccc(Oc3cc(F)cc([N+]#[C-])c3)c2C(F)F)S(=O)(=O)C1F
InChIInChI=1S/C16H8F4N2O3S/c1-22-8-4-7(17)5-9(6-8)25-10-2-3-11-13(12(10)15(18)19)14(21)16(20)26(11,23)24/h2-6,15-16,21H/b21-14-
InChIKeyZZVHQGKXQVFWJG-STZFKDTASA-N
MW384.31 g/mol
LogP4.56
Rot. Bonds3

About 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine

4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine (PubChem CID 140758825) has the molecular formula C16H8F4N2O3S and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine.

Molecular Properties

Compound Name4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine
PubChem CID140758825
Molecular FormulaC16H8F4N2O3S
Molecular Weight384.31 g/mol
Exact Mass384.02
IUPAC Name4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine
SMILES[H]/N=C1/c2c(ccc(Oc3cc(F)cc([N+]#[C-])c3)c2C(F)F)S(=O)(=O)C1F
InChIInChI=1S/C16H8F4N2O3S/c1-22-8-4-7(17)5-9(6-8)25-10-2-3-11-13(12(10)15(18)19)14(21)16(20)26(11,23)24/h2-6,15-16,21H/b21-14-
InChIKeyZZVHQGKXQVFWJG-STZFKDTASA-N
XLogP4.56
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine with MolForge

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Related Compounds

2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 145060308
2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene
CID 140735796
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
(4S,5S,6S)-2,2,3,3,5,6-hexafluoro-8-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-4-ol
CID 158335506
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
CID 158475891
(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol
CID 164793018
4-amino-5,5,6,6-tetrafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-ol
CID 155641094

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine?
The IUPAC name of 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine (CID 140758825) is 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine.
What is the SMILES notation for 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine?
The canonical SMILES for 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine is [H]/N=C1/c2c(ccc(Oc3cc(F)cc([N+]#[C-])c3)c2C(F)F)S(=O)(=O)C1F.
What is the InChIKey of 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine?
The InChIKey is ZZVHQGKXQVFWJG-STZFKDTASA-N. The full InChI is InChI=1S/C16H8F4N2O3S/c1-22-8-4-7(17)5-9(6-8)25-10-2-3-11-13(12(10)15(18)19)14(21)16(20)26(11,23)24/h2-6,15-16,21H/b21-14-.
What are the key properties of 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine?
4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine has a molecular weight of 384.31 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-1,1-dioxo-1-benzothiophen-3-imine is sourced from PubChem (CID 140758825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).