(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane

C15H23ClFNO — CID 144761186

IUPAC(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane
SMILESC=C/C(F)=C(Cl)\C=C\NCC(/C=C\CO)=C/C.CC
InChIInChI=1S/C13H17ClFNO.C2H6/c1-3-11(6-5-9-17)10-16-8-7-12(14)13(15)4-2;1-2/h3-8,16-17H,2,9-10H2,1H3;1-2H3/b6-5-,8-7+,11-3+,13-12-;
InChIKeyKNOZFYDXZNXABT-SCALLCCLSA-N
MW287.81 g/mol
LogP4.22
Rot. Bonds7

About (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane

(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane (PubChem CID 144761186) has the molecular formula C15H23ClFNO and a molecular weight of 287.81 g/mol. Its IUPAC name is (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane.

Molecular Properties

Compound Name(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane
PubChem CID144761186
Molecular FormulaC15H23ClFNO
Molecular Weight287.81 g/mol
Exact Mass287.15
IUPAC Name(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane
SMILESC=C/C(F)=C(Cl)\C=C\NCC(/C=C\CO)=C/C.CC
InChIInChI=1S/C13H17ClFNO.C2H6/c1-3-11(6-5-9-17)10-16-8-7-12(14)13(15)4-2;1-2/h3-8,16-17H,2,9-10H2,1H3;1-2H3/b6-5-,8-7+,11-3+,13-12-;
InChIKeyKNOZFYDXZNXABT-SCALLCCLSA-N
XLogP4.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane?
The IUPAC name of (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane (CID 144761186) is (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane.
What is the SMILES notation for (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane?
The canonical SMILES for (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane is C=C/C(F)=C(Cl)\C=C\NCC(/C=C\CO)=C/C.CC.
What is the InChIKey of (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane?
The InChIKey is KNOZFYDXZNXABT-SCALLCCLSA-N. The full InChI is InChI=1S/C13H17ClFNO.C2H6/c1-3-11(6-5-9-17)10-16-8-7-12(14)13(15)4-2;1-2/h3-8,16-17H,2,9-10H2,1H3;1-2H3/b6-5-,8-7+,11-3+,13-12-;.
What are the key properties of (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane?
(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane has a molecular weight of 287.81 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane is sourced from PubChem (CID 144761186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).