N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane

C18H25BrF3NO — CID 176921158

IUPACN-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane
SMILESCC.CC/C(C)=C(Br)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19BrF3NO.C2H6/c1-5-11(2)15(17)10-12(3)21(4)13-6-8-14(9-7-13)22-16(18,19)20;1-2/h6-10H,5H2,1-4H3;1-2H3/b12-10-,15-11-;
InChIKeySRTHGTNDTJLZOS-MCPLCZMQSA-N
MW408.30 g/mol
LogP7.03
Rot. Bonds5

About N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane

N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane (PubChem CID 176921158) has the molecular formula C18H25BrF3NO and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane.

Molecular Properties

Compound NameN-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane
PubChem CID176921158
Molecular FormulaC18H25BrF3NO
Molecular Weight408.30 g/mol
Exact Mass407.11
IUPAC NameN-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane
SMILESCC.CC/C(C)=C(Br)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19BrF3NO.C2H6/c1-5-11(2)15(17)10-12(3)21(4)13-6-8-14(9-7-13)22-16(18,19)20;1-2/h6-10H,5H2,1-4H3;1-2H3/b12-10-,15-11-;
InChIKeySRTHGTNDTJLZOS-MCPLCZMQSA-N
XLogP7.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 57.03
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)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline
CID 176922160
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
CID 145347468
(3Z)-4-N-methyl-4-N-[4-(trifluoromethoxy)phenyl]penta-1,3-diene-2,4-diamine;propane
CID 176922237
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
acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
CID 176922110
N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
CID 176921198
3-[ethenylsulfonyl(methyl)amino]-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 170102245
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1261087
2-methyl-1-pent-1-en-2-yl-1-[4-(trifluoromethoxy)phenyl]hydrazine
CID 176921449
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane?
The IUPAC name of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane (CID 176921158) is N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane.
What is the SMILES notation for N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane?
The canonical SMILES for N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane is CC.CC/C(C)=C(Br)/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane?
The InChIKey is SRTHGTNDTJLZOS-MCPLCZMQSA-N. The full InChI is InChI=1S/C16H19BrF3NO.C2H6/c1-5-11(2)15(17)10-12(3)21(4)13-6-8-14(9-7-13)22-16(18,19)20;1-2/h6-10H,5H2,1-4H3;1-2H3/b12-10-,15-11-;.
What are the key properties of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane?
N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane has a molecular weight of 408.30 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane is sourced from PubChem (CID 176921158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).