(1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide

C14H14F4N2O5S — CID 20758419

IUPAC(1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide
SMILESCCCOC(F)(F)C(F)(F)SOOO/N=C(\C#N)c1ccc(OC)cc1
InChIInChI=1S/C14H14F4N2O5S/c1-3-8-22-13(15,16)14(17,18)26-25-24-23-20-12(9-19)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3/b20-12+
InChIKeyQMBQCLVUQNHCJB-UDWIEESQSA-N
MW398.33 g/mol
LogP4.06
Rot. Bonds11

About (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide

(1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide (PubChem CID 20758419) has the molecular formula C14H14F4N2O5S and a molecular weight of 398.33 g/mol. Its IUPAC name is (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide
PubChem CID20758419
Molecular FormulaC14H14F4N2O5S
Molecular Weight398.33 g/mol
Exact Mass398.06
IUPAC Name(1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide
SMILESCCCOC(F)(F)C(F)(F)SOOO/N=C(\C#N)c1ccc(OC)cc1
InChIInChI=1S/C14H14F4N2O5S/c1-3-8-22-13(15,16)14(17,18)26-25-24-23-20-12(9-19)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3/b20-12+
InChIKeyQMBQCLVUQNHCJB-UDWIEESQSA-N
XLogP4.06
TPSA82.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
2-[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 42647375
3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 42647376
3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
CID 25197662
2,2,2-Trifluoro-1-(4-methoxyphenyl)-1-ethanone oxime
CID 10376114
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135077951
(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135078550
alpha,alpha,alpha-Trifluoro-4'-methoxyacetophenone (E)-oxime
CID 13238648
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate
CID 15404369
(NZ)-N-[1-(4-dodecoxyphenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 18674525
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 18674526
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
CID 18674533

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide?
The IUPAC name of (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide (CID 20758419) is (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide?
The canonical SMILES for (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide is CCCOC(F)(F)C(F)(F)SOOO/N=C(\C#N)c1ccc(OC)cc1.
What is the InChIKey of (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide?
The InChIKey is QMBQCLVUQNHCJB-UDWIEESQSA-N. The full InChI is InChI=1S/C14H14F4N2O5S/c1-3-8-22-13(15,16)14(17,18)26-25-24-23-20-12(9-19)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3/b20-12+.
What are the key properties of (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide?
(1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide has a molecular weight of 398.33 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-methoxy-N-(1,1,2,2-tetrafluoro-2-propoxyethyl)sulfanyloxyperoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 20758419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).