(3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine

C16H18F3NO2 — CID 166907328

IUPAC(3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine
SMILESC=C(/C(N)=C\C=C(/C)C(F)(F)F)c1cccc(OC)c1OC
InChIInChI=1S/C16H18F3NO2/c1-10(16(17,18)19)8-9-13(20)11(2)12-6-5-7-14(21-3)15(12)22-4/h5-9H,2,20H2,1,3-4H3/b10-8+,13-9+
InChIKeyDAVHBRNGBYWZBK-IAQVKYGWSA-N
MW313.32 g/mol
LogP4.07
Rot. Bonds5

About (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine

(3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine (PubChem CID 166907328) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine
PubChem CID166907328
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine
SMILESC=C(/C(N)=C\C=C(/C)C(F)(F)F)c1cccc(OC)c1OC
InChIInChI=1S/C16H18F3NO2/c1-10(16(17,18)19)8-9-13(20)11(2)12-6-5-7-14(21-3)15(12)22-4/h5-9H,2,20H2,1,3-4H3/b10-8+,13-9+
InChIKeyDAVHBRNGBYWZBK-IAQVKYGWSA-N
XLogP4.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxybenzamide;hydrate
CID 141005510
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N-amino-2,3-dimethoxy-N'-methylbenzenecarboximidamide
CID 61363434
azanylidyneazanium;1,2,3-trimethoxybenzene;tetrafluoroborate
CID 174894869
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 61120213
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
N-(1-amino-2-methylbutan-2-yl)-2,3-dimethoxybenzamide
CID 64550717
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-(2-methoxyphenyl)prop-2-enamide
CID 67011938
2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154
1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052369

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine (CID 166907328) is (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine is C=C(/C(N)=C\C=C(/C)C(F)(F)F)c1cccc(OC)c1OC.
What is the InChIKey of (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine?
The InChIKey is DAVHBRNGBYWZBK-IAQVKYGWSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-10(16(17,18)19)8-9-13(20)11(2)12-6-5-7-14(21-3)15(12)22-4/h5-9H,2,20H2,1,3-4H3/b10-8+,13-9+.
What are the key properties of (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine?
(3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine has a molecular weight of 313.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-(2,3-dimethoxyphenyl)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 166907328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).