(2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine

C17H20F3NO — CID 144500728

IUPAC(2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine
SMILESC/C=C\C(=C/C(OCCF)=C(/C)NC)c1cccc(F)c1F
InChIInChI=1S/C17H20F3NO/c1-4-6-13(14-7-5-8-15(19)17(14)20)11-16(12(2)21-3)22-10-9-18/h4-8,11,21H,9-10H2,1-3H3/b6-4-,13-11+,16-12+
InChIKeyGCAMASTVLAZNDM-QATUSMSCSA-N
MW311.35 g/mol
LogP4.36
Rot. Bonds7

About (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine

(2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine (PubChem CID 144500728) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine
PubChem CID144500728
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine
SMILESC/C=C\C(=C/C(OCCF)=C(/C)NC)c1cccc(F)c1F
InChIInChI=1S/C17H20F3NO/c1-4-6-13(14-7-5-8-15(19)17(14)20)11-16(12(2)21-3)22-10-9-18/h4-8,11,21H,9-10H2,1-3H3/b6-4-,13-11+,16-12+
InChIKeyGCAMASTVLAZNDM-QATUSMSCSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine (CID 144500728) is (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine is C/C=C\C(=C/C(OCCF)=C(/C)NC)c1cccc(F)c1F.
What is the InChIKey of (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine?
The InChIKey is GCAMASTVLAZNDM-QATUSMSCSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-4-6-13(14-7-5-8-15(19)17(14)20)11-16(12(2)21-3)22-10-9-18/h4-8,11,21H,9-10H2,1-3H3/b6-4-,13-11+,16-12+.
What are the key properties of (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine?
(2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine has a molecular weight of 311.35 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-5-(2,3-difluorophenyl)-3-(2-fluoroethoxy)-N-methylocta-2,4,6-trien-2-amine is sourced from PubChem (CID 144500728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).