N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline

C19H26F3NO — CID 176921471

IUPACN-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
SMILESCC/C=C(C)\C=C(\C(C)OC)N(C)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO/c1-6-7-14(2)12-18(15(3)24-5)23(4)17-10-8-16(9-11-17)13-19(20,21)22/h7-12,15H,6,13H2,1-5H3/b14-7-,18-12-
InChIKeyARLIPVGARMFQQJ-AYRFDAEDSA-N
MW341.42 g/mol
LogP5.50
Rot. Bonds7

About N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline

N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline (PubChem CID 176921471) has the molecular formula C19H26F3NO and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
PubChem CID176921471
Molecular FormulaC19H26F3NO
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC NameN-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
SMILESCC/C=C(C)\C=C(\C(C)OC)N(C)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO/c1-6-7-14(2)12-18(15(3)24-5)23(4)17-10-8-16(9-11-17)13-19(20,21)22/h7-12,15H,6,13H2,1-5H3/b14-7-,18-12-
InChIKeyARLIPVGARMFQQJ-AYRFDAEDSA-N
XLogP5.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
CID 176921686
N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
CID 176921198
butane;N-[(2Z,4Z)-1-methoxy-4-methylhepta-2,4-dien-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline;3-methyloctane;pentane;propane;uranium(2+)
CID 176921685
1-[(E)-pent-2-en-2-yl]-4-(2,2,2-trifluoroethyl)benzene
CID 138652147
4-N-[(2E,4E)-3-methoxyhepta-2,4-dien-4-yl]-4-N-methylbenzene-1,4-diamine
CID 155697338
methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate
CID 162580031
N-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 84726402
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
CID 145347468
(1R)-1-[4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 96762163
3,3-difluoro-4-(4-methoxyphenyl)-N-methylbutan-2-amine
CID 105486503
acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
CID 176922110
(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane
CID 144527836

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline (CID 176921471) is N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline is CC/C=C(C)\C=C(\C(C)OC)N(C)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
The InChIKey is ARLIPVGARMFQQJ-AYRFDAEDSA-N. The full InChI is InChI=1S/C19H26F3NO/c1-6-7-14(2)12-18(15(3)24-5)23(4)17-10-8-16(9-11-17)13-19(20,21)22/h7-12,15H,6,13H2,1-5H3/b14-7-,18-12-.
What are the key properties of N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline?
N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline has a molecular weight of 341.42 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 176921471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).