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

C13H17ClFNO — CID 144761187

IUPAC(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol
SMILESC=C/C(F)=C(Cl)\C=C\NCC(/C=C\CO)=C/C
InChIInChI=1S/C13H17ClFNO/c1-3-11(6-5-9-17)10-16-8-7-12(14)13(15)4-2/h3-8,16-17H,2,9-10H2,1H3/b6-5-,8-7+,11-3+,13-12-
InChIKeyBTDLBHGOEZPKLQ-XUDOHDIPSA-N
MW257.74 g/mol
LogP3.19
Rot. Bonds7

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

(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol (PubChem CID 144761187) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 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.

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
PubChem CID144761187
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol
SMILESC=C/C(F)=C(Cl)\C=C\NCC(/C=C\CO)=C/C
InChIInChI=1S/C13H17ClFNO/c1-3-11(6-5-9-17)10-16-8-7-12(14)13(15)4-2/h3-8,16-17H,2,9-10H2,1H3/b6-5-,8-7+,11-3+,13-12-
InChIKeyBTDLBHGOEZPKLQ-XUDOHDIPSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-4-[[[(1E,3E)-3-ethyl-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol
CID 144635074
ethane;ethene;(2Z,4E)-4-[[[(1E,3E)-3-ethyl-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol
CID 144635073
(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol;ethane
CID 144761186
(Z,2E)-1-(dimethylamino)-2-[(E)-3-(methylamino)prop-2-enylidene]hex-3-en-1-ol
CID 142246783

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?
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 (CID 144761187) is (2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol.
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?
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 is C=C/C(F)=C(Cl)\C=C\NCC(/C=C\CO)=C/C.
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?
The InChIKey is BTDLBHGOEZPKLQ-XUDOHDIPSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-11(6-5-9-17)10-16-8-7-12(14)13(15)4-2/h3-8,16-17H,2,9-10H2,1H3/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?
(2Z,4E)-4-[[[(1E,3Z)-3-chloro-4-fluorohexa-1,3,5-trienyl]amino]methyl]hexa-2,4-dien-1-ol has a molecular weight of 257.74 g/mol, XLogP of 3.19, 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 is sourced from PubChem (CID 144761187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).