N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline

C17H22BrF2NO — CID 176922160

IUPACN-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline
SMILESCC/C(C)=C(Br)/C=C(/C)N(C)c1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C17H22BrF2NO/c1-6-12(2)16(18)11-13(3)21(5)14-7-9-15(10-8-14)22-17(4,19)20/h7-11H,6H2,1-5H3/b13-11-,16-12-
InChIKeyQAGYBIYSUUCCNL-KZWIATNNSA-N
MW374.27 g/mol
LogP6.10
Rot. Bonds6

About N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline

N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline (PubChem CID 176922160) has the molecular formula C17H22BrF2NO and a molecular weight of 374.27 g/mol. Its IUPAC name is N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline.

Molecular Properties

Compound NameN-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline
PubChem CID176922160
Molecular FormulaC17H22BrF2NO
Molecular Weight374.27 g/mol
Exact Mass373.09
IUPAC NameN-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline
SMILESCC/C(C)=C(Br)/C=C(/C)N(C)c1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C17H22BrF2NO/c1-6-12(2)16(18)11-13(3)21(5)14-7-9-15(10-8-14)22-17(4,19)20/h7-11H,6H2,1-5H3/b13-11-,16-12-
InChIKeyQAGYBIYSUUCCNL-KZWIATNNSA-N
XLogP6.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 56.10
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]-N-methyl-4-(trifluoromethoxy)aniline;ethane
CID 176921158
(3Z)-4-N-methyl-4-N-[4-(trifluoromethoxy)phenyl]penta-1,3-diene-2,4-diamine;propane
CID 176922237
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
CID 145347468
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
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
N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
CID 176921198
acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
CID 176922110
1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate
CID 162098488
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
3-amino-N-methyl-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 96676188
4-fluoro-N-methyl-N-[(E)-pent-2-en-2-yl]aniline
CID 170134397
3-[ethenylsulfonyl(methyl)amino]-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 170102245

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline?
The IUPAC name of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline (CID 176922160) is N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline.
What is the SMILES notation for N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline?
The canonical SMILES for N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline is CC/C(C)=C(Br)/C=C(/C)N(C)c1ccc(OC(C)(F)F)cc1.
What is the InChIKey of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline?
The InChIKey is QAGYBIYSUUCCNL-KZWIATNNSA-N. The full InChI is InChI=1S/C17H22BrF2NO/c1-6-12(2)16(18)11-13(3)21(5)14-7-9-15(10-8-14)22-17(4,19)20/h7-11H,6H2,1-5H3/b13-11-,16-12-.
What are the key properties of N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline?
N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline has a molecular weight of 374.27 g/mol, XLogP of 6.10, 6 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]-4-(1,1-difluoroethoxy)-N-methylaniline is sourced from PubChem (CID 176922160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).