N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline

C22H29F3N2O — CID 144635420

IUPACN,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline
SMILESC=C/C=C\C(=C/C(C)C(CCC)=NOCc1c(C)cccc1NC)C(F)(F)F
InChIInChI=1S/C22H29F3N2O/c1-6-8-12-18(22(23,24)25)14-17(4)20(10-7-2)27-28-15-19-16(3)11-9-13-21(19)26-5/h6,8-9,11-14,17,26H,1,7,10,15H2,2-5H3/b12-8-,18-14+,27-20?
InChIKeyRPNNSEZLWGHLIN-RIOBGMPZSA-N
MW394.48 g/mol
LogP6.58
Rot. Bonds10

About N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline

N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline (PubChem CID 144635420) has the molecular formula C22H29F3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline.

Molecular Properties

Compound NameN,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline
PubChem CID144635420
Molecular FormulaC22H29F3N2O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC NameN,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline
SMILESC=C/C=C\C(=C/C(C)C(CCC)=NOCc1c(C)cccc1NC)C(F)(F)F
InChIInChI=1S/C22H29F3N2O/c1-6-8-12-18(22(23,24)25)14-17(4)20(10-7-2)27-28-15-19-16(3)11-9-13-21(19)26-5/h6,8-9,11-14,17,26H,1,7,10,15H2,2-5H3/b12-8-,18-14+,27-20?
InChIKeyRPNNSEZLWGHLIN-RIOBGMPZSA-N
XLogP6.58
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline?
The IUPAC name of N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline (CID 144635420) is N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline.
What is the SMILES notation for N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline?
The canonical SMILES for N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline is C=C/C=C\C(=C/C(C)C(CCC)=NOCc1c(C)cccc1NC)C(F)(F)F.
What is the InChIKey of N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline?
The InChIKey is RPNNSEZLWGHLIN-RIOBGMPZSA-N. The full InChI is InChI=1S/C22H29F3N2O/c1-6-8-12-18(22(23,24)25)14-17(4)20(10-7-2)27-28-15-19-16(3)11-9-13-21(19)26-5/h6,8-9,11-14,17,26H,1,7,10,15H2,2-5H3/b12-8-,18-14+,27-20?.
What are the key properties of N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline?
N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline has a molecular weight of 394.48 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[[[(6E,8Z)-5-methyl-7-(trifluoromethyl)undeca-6,8,10-trien-4-ylidene]amino]oxymethyl]aniline is sourced from PubChem (CID 144635420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).