N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

C24H24F4N2OS — CID 154037256

IUPACN'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(SC3=CC=CC(F)(F)C3(F)F)c2)cc1C
InChIInChI=1S/C24H24F4N2OS/c1-5-30(4)15-29-20-12-17(3)21(13-16(20)2)31-18-8-6-9-19(14-18)32-22-10-7-11-23(25,26)24(22,27)28/h6-15H,5H2,1-4H3/b29-15+
InChIKeyVKVWRZUGIPPMED-WKULSOCRSA-N
MW464.53 g/mol
LogP7.52
Rot. Bonds7

About N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 154037256) has the molecular formula C24H24F4N2OS and a molecular weight of 464.53 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID154037256
Molecular FormulaC24H24F4N2OS
Molecular Weight464.53 g/mol
Exact Mass464.15
IUPAC NameN'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(SC3=CC=CC(F)(F)C3(F)F)c2)cc1C
InChIInChI=1S/C24H24F4N2OS/c1-5-30(4)15-29-20-12-17(3)21(13-16(20)2)31-18-8-6-9-19(14-18)32-22-10-7-11-23(25,26)24(22,27)28/h6-15H,5H2,1-4H3/b29-15+
InChIKeyVKVWRZUGIPPMED-WKULSOCRSA-N
XLogP7.52
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 154037256) is N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2cccc(SC3=CC=CC(F)(F)C3(F)F)c2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is VKVWRZUGIPPMED-WKULSOCRSA-N. The full InChI is InChI=1S/C24H24F4N2OS/c1-5-30(4)15-29-20-12-17(3)21(13-16(20)2)31-18-8-6-9-19(14-18)32-22-10-7-11-23(25,26)24(22,27)28/h6-15H,5H2,1-4H3/b29-15+.
What are the key properties of N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 464.53 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 154037256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).