N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline

C16H20F3NO — CID 145347468

IUPACN-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
SMILESCC(C)=C(C)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO/c1-11(2)12(3)10-13(4)20(5)14-6-8-15(9-7-14)21-16(17,18)19/h6-10H,1-5H3/b13-10-
InChIKeyCTZNQJJHMONDEJ-RAXLEYEMSA-N
MW299.34 g/mol
LogP5.28
Rot. Bonds4

About N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline

N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline (PubChem CID 145347468) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
PubChem CID145347468
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC NameN-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
SMILESCC(C)=C(C)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO/c1-11(2)12(3)10-13(4)20(5)14-6-8-15(9-7-14)21-16(17,18)19/h6-10H,1-5H3/b13-10-
InChIKeyCTZNQJJHMONDEJ-RAXLEYEMSA-N
XLogP5.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.34
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline (CID 145347468) is N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline is CC(C)=C(C)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline?
The InChIKey is CTZNQJJHMONDEJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-11(2)12(3)10-13(4)20(5)14-6-8-15(9-7-14)21-16(17,18)19/h6-10H,1-5H3/b13-10-.
What are the key properties of N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline?
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline has a molecular weight of 299.34 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 145347468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).