N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide

C25H28F4N2O — CID 90910909

IUPACN'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide
SMILESC=CC=C(C)C(=CC)C(C)C(=CC(=C)CON=C(N=C)c1ccc(C)c(F)c1)C(F)(F)F
InChIInChI=1S/C25H28F4N2O/c1-8-10-17(4)21(9-2)19(6)22(25(27,28)29)13-16(3)15-32-31-24(30-7)20-12-11-18(5)23(26)14-20/h8-14,19H,1,3,7,15H2,2,4-6H3
InChIKeySXOYAPLJGKSUBS-UHFFFAOYSA-N
MW448.50 g/mol
LogP7.27
Rot. Bonds9

About N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide

N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide (PubChem CID 90910909) has the molecular formula C25H28F4N2O and a molecular weight of 448.50 g/mol. Its IUPAC name is N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide
PubChem CID90910909
Molecular FormulaC25H28F4N2O
Molecular Weight448.50 g/mol
Exact Mass448.21
IUPAC NameN'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide
SMILESC=CC=C(C)C(=CC)C(C)C(=CC(=C)CON=C(N=C)c1ccc(C)c(F)c1)C(F)(F)F
InChIInChI=1S/C25H28F4N2O/c1-8-10-17(4)21(9-2)19(6)22(25(27,28)29)13-16(3)15-32-31-24(30-7)20-12-11-18(5)23(26)14-20/h8-14,19H,1,3,7,15H2,2,4-6H3
InChIKeySXOYAPLJGKSUBS-UHFFFAOYSA-N
XLogP7.27
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide (CID 90910909) is N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide is C=CC=C(C)C(=CC)C(C)C(=CC(=C)CON=C(N=C)c1ccc(C)c(F)c1)C(F)(F)F.
What is the InChIKey of N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide?
The InChIKey is SXOYAPLJGKSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O/c1-8-10-17(4)21(9-2)19(6)22(25(27,28)29)13-16(3)15-32-31-24(30-7)20-12-11-18(5)23(26)14-20/h8-14,19H,1,3,7,15H2,2,4-6H3.
What are the key properties of N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide?
N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide has a molecular weight of 448.50 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 90910909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).