(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol

C10H14F3NO2 — CID 144580569

IUPAC(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol
SMILESC=C/C(=C\C=C(/C)OC(F)(F)F)C(N)CO
InChIInChI=1S/C10H14F3NO2/c1-3-8(9(14)6-15)5-4-7(2)16-10(11,12)13/h3-5,9,15H,1,6,14H2,2H3/b7-4+,8-5+
InChIKeySLMYAVFYOHRSBH-NSLJXJERSA-N
MW237.22 g/mol
LogP1.86
Rot. Bonds5

About (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol

(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol (PubChem CID 144580569) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol
PubChem CID144580569
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol
SMILESC=C/C(=C\C=C(/C)OC(F)(F)F)C(N)CO
InChIInChI=1S/C10H14F3NO2/c1-3-8(9(14)6-15)5-4-7(2)16-10(11,12)13/h3-5,9,15H,1,6,14H2,2H3/b7-4+,8-5+
InChIKeySLMYAVFYOHRSBH-NSLJXJERSA-N
XLogP1.86
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-2-amino-6-(2-fluoropropan-2-yl)-3-methylocta-3,5,7-trien-1-ol
CID 145012073
(4E)-2-amino-5,6-difluoro-3-methylidenehepta-4,6-dien-1-ol
CID 142559493
1-[4-(2,2,2-Trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine
CID 162566108
(2S,3S,5Z,7E)-3-amino-8-methoxy-4-methylidenenona-5,7-dien-2-ol
CID 156351941
(3Z,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-1-ol;propan-2-amine
CID 168166560

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol?
The IUPAC name of (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol (CID 144580569) is (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol.
What is the SMILES notation for (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol?
The canonical SMILES for (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol is C=C/C(=C\C=C(/C)OC(F)(F)F)C(N)CO.
What is the InChIKey of (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol?
The InChIKey is SLMYAVFYOHRSBH-NSLJXJERSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-3-8(9(14)6-15)5-4-7(2)16-10(11,12)13/h3-5,9,15H,1,6,14H2,2H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol?
(3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol has a molecular weight of 237.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-amino-3-ethenyl-6-(trifluoromethoxy)hepta-3,5-dien-1-ol is sourced from PubChem (CID 144580569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).