N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane

C31H52F3NO3 — CID 176922107

IUPACN-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane
SMILESCC.CC/C(C)=C(C)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.CCCC1(CCC(C)CC)OCCO1
InChIInChI=1S/C17H22F3NO.C12H24O2.C2H6/c1-6-12(2)13(3)11-14(4)21(5)15-7-9-16(10-8-15)22-17(18,19)20;1-4-7-12(13-9-10-14-12)8-6-11(3)5-2;1-2/h7-11H,6H2,1-5H3;11H,4-10H2,1-3H3;1-2H3/b13-12+,14-11-;;
InChIKeyIGEFJYMDPYXFKA-OYLFZHMZSA-N
MW543.76 g/mol
LogP10.05
Rot. Bonds11

About N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane

N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane (PubChem CID 176922107) has the molecular formula C31H52F3NO3 and a molecular weight of 543.76 g/mol. Its IUPAC name is N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane.

Molecular Properties

Compound NameN-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane
PubChem CID176922107
Molecular FormulaC31H52F3NO3
Molecular Weight543.76 g/mol
Exact Mass543.39
IUPAC NameN-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane
SMILESCC.CC/C(C)=C(C)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.CCCC1(CCC(C)CC)OCCO1
InChIInChI=1S/C17H22F3NO.C12H24O2.C2H6/c1-6-12(2)13(3)11-14(4)21(5)15-7-9-16(10-8-15)22-17(18,19)20;1-4-7-12(13-9-10-14-12)8-6-11(3)5-2;1-2/h7-11H,6H2,1-5H3;11H,4-10H2,1-3H3;1-2H3/b13-12+,14-11-;;
InChIKeyIGEFJYMDPYXFKA-OYLFZHMZSA-N
XLogP10.05
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane with MolForge

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Related Compounds

N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane
CID 176921158
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
CID 145347468
acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
CID 176922110
(3Z)-4-N-methyl-4-N-[4-(trifluoromethoxy)phenyl]penta-1,3-diene-2,4-diamine;propane
CID 176922237
N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline
CID 176922160
1-(2-methylbutylsulfanyl)-4-(trifluoromethoxy)benzene
CID 142421289
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline
CID 176922412
3-methyl-1-[4-(trifluoromethoxy)phenyl]hexan-1-ol
CID 65148408
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 107892620
[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]azanide
CID 162105991

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane?
The IUPAC name of N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane (CID 176922107) is N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane.
What is the SMILES notation for N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane?
The canonical SMILES for N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane is CC.CC/C(C)=C(C)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.CCCC1(CCC(C)CC)OCCO1.
What is the InChIKey of N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane?
The InChIKey is IGEFJYMDPYXFKA-OYLFZHMZSA-N. The full InChI is InChI=1S/C17H22F3NO.C12H24O2.C2H6/c1-6-12(2)13(3)11-14(4)21(5)15-7-9-16(10-8-15)22-17(18,19)20;1-4-7-12(13-9-10-14-12)8-6-11(3)5-2;1-2/h7-11H,6H2,1-5H3;11H,4-10H2,1-3H3;1-2H3/b13-12+,14-11-;;.
What are the key properties of N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane?
N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane has a molecular weight of 543.76 g/mol, XLogP of 10.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane is sourced from PubChem (CID 176922107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).