N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine

C22H34F3N — CID 129276955

IUPACN,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine
SMILESC=c1c(C)c(C)c(=C)c(NC)c1CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C22H34F3N/c1-16-17(2)19(4)21(26-5)20(18(16)3)14-12-10-8-6-7-9-11-13-15-22(23,24)25/h26H,3-4,6-15H2,1-2,5H3
InChIKeyZDKIGNALZUGPQE-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.78
Rot. Bonds11

About N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine

N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine (PubChem CID 129276955) has the molecular formula C22H34F3N and a molecular weight of 369.52 g/mol. Its IUPAC name is N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine.

Molecular Properties

Compound NameN,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine
PubChem CID129276955
Molecular FormulaC22H34F3N
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC NameN,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine
SMILESC=c1c(C)c(C)c(=C)c(NC)c1CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C22H34F3N/c1-16-17(2)19(4)21(26-5)20(18(16)3)14-12-10-8-6-7-9-11-13-15-22(23,24)25/h26H,3-4,6-15H2,1-2,5H3
InChIKeyZDKIGNALZUGPQE-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-N,4-N-dimethyl-3-(5,5,5-trifluoropentyl)penta-1,3-diene-2,4-diamine
CID 135269286

Frequently Asked Questions

What is the IUPAC name of N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine?
The IUPAC name of N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine (CID 129276955) is N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine.
What is the SMILES notation for N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine?
The canonical SMILES for N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine is C=c1c(C)c(C)c(=C)c(NC)c1CCCCCCCCCCC(F)(F)F.
What is the InChIKey of N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine?
The InChIKey is ZDKIGNALZUGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N/c1-16-17(2)19(4)21(26-5)20(18(16)3)14-12-10-8-6-7-9-11-13-15-22(23,24)25/h26H,3-4,6-15H2,1-2,5H3.
What are the key properties of N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine?
N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine has a molecular weight of 369.52 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,5-trimethyl-3,6-dimethylidene-2-(11,11,11-trifluoroundecyl)cyclohexa-1,4-dien-1-amine is sourced from PubChem (CID 129276955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).