N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline

C18H24F3NO — CID 176921686

IUPACN-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
SMILESCC/C=C(C)\C=C(\COC)N(C)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO/c1-5-6-14(2)11-17(13-23-4)22(3)16-9-7-15(8-10-16)12-18(19,20)21/h6-11H,5,12-13H2,1-4H3/b14-6-,17-11-
InChIKeyGAJDGQPECHDYSJ-TUMBAZEKSA-N
MW327.39 g/mol
LogP5.11
Rot. Bonds7

About N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline

N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline (PubChem CID 176921686) has the molecular formula C18H24F3NO and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
PubChem CID176921686
Molecular FormulaC18H24F3NO
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC NameN-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
SMILESCC/C=C(C)\C=C(\COC)N(C)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO/c1-5-6-14(2)11-17(13-23-4)22(3)16-9-7-15(8-10-16)12-18(19,20)21/h6-11H,5,12-13H2,1-4H3/b14-6-,17-11-
InChIKeyGAJDGQPECHDYSJ-TUMBAZEKSA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.39
LogP ≤ 55.11
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,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline (CID 176921686) is N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline is CC/C=C(C)\C=C(\COC)N(C)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
The InChIKey is GAJDGQPECHDYSJ-TUMBAZEKSA-N. The full InChI is InChI=1S/C18H24F3NO/c1-5-6-14(2)11-17(13-23-4)22(3)16-9-7-15(8-10-16)12-18(19,20)21/h6-11H,5,12-13H2,1-4H3/b14-6-,17-11-.
What are the key properties of N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline has a molecular weight of 327.39 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 176921686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).