4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide

C38H34F10N2 — CID 155106102

IUPAC4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide
SMILESC=C(N/C(=N\Cc1c(F)c(C)c(C)c(C)c1F)c1c(C)c(CF)c(-c2c(C)c(C)cc(F)c2F)c(F)c1F)c1c(F)c(F)c(F)c(C)c1CC
InChIInChI=1S/C38H34F10N2/c1-10-22-20(8)32(43)37(48)35(46)28(22)21(9)50-38(49-13-24-30(41)17(5)16(4)18(6)31(24)42)27-19(7)23(12-39)29(36(47)34(27)45)26-15(3)14(2)11-25(40)33(26)44/h11H,9-10,12-13H2,1-8H3,(H,49,50)
InChIKeyPQNMUUKNAFOGPR-UHFFFAOYSA-N
MW708.68 g/mol
LogP11.00
Rot. Bonds8

About 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide

4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide (PubChem CID 155106102) has the molecular formula C38H34F10N2 and a molecular weight of 708.68 g/mol. Its IUPAC name is 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide
PubChem CID155106102
Molecular FormulaC38H34F10N2
Molecular Weight708.68 g/mol
Exact Mass708.26
IUPAC Name4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide
SMILESC=C(N/C(=N\Cc1c(F)c(C)c(C)c(C)c1F)c1c(C)c(CF)c(-c2c(C)c(C)cc(F)c2F)c(F)c1F)c1c(F)c(F)c(F)c(C)c1CC
InChIInChI=1S/C38H34F10N2/c1-10-22-20(8)32(43)37(48)35(46)28(22)21(9)50-38(49-13-24-30(41)17(5)16(4)18(6)31(24)42)27-19(7)23(12-39)29(36(47)34(27)45)26-15(3)14(2)11-25(40)33(26)44/h11H,9-10,12-13H2,1-8H3,(H,49,50)
InChIKeyPQNMUUKNAFOGPR-UHFFFAOYSA-N
XLogP11.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.68
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide?
The IUPAC name of 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide (CID 155106102) is 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide?
The canonical SMILES for 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide is C=C(N/C(=N\Cc1c(F)c(C)c(C)c(C)c1F)c1c(C)c(CF)c(-c2c(C)c(C)cc(F)c2F)c(F)c1F)c1c(F)c(F)c(F)c(C)c1CC.
What is the InChIKey of 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide?
The InChIKey is PQNMUUKNAFOGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F10N2/c1-10-22-20(8)32(43)37(48)35(46)28(22)21(9)50-38(49-13-24-30(41)17(5)16(4)18(6)31(24)42)27-19(7)23(12-39)29(36(47)34(27)45)26-15(3)14(2)11-25(40)33(26)44/h11H,9-10,12-13H2,1-8H3,(H,49,50).
What are the key properties of 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide?
4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide has a molecular weight of 708.68 g/mol, XLogP of 11.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide is sourced from PubChem (CID 155106102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).