1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol

C9H13BrFNO2 — CID 143627915

IUPAC1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol
SMILESC=C(F)/C=C(/OCC(O)CN)C(=C)Br
InChIInChI=1S/C9H13BrFNO2/c1-6(11)3-9(7(2)10)14-5-8(13)4-12/h3,8,13H,1-2,4-5,12H2/b9-3+
InChIKeyKDVGCEFWWUKIGU-YCRREMRBSA-N
MW266.11 g/mol
LogP1.60
Rot. Bonds6

About 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol

1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol (PubChem CID 143627915) has the molecular formula C9H13BrFNO2 and a molecular weight of 266.11 g/mol. Its IUPAC name is 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol
PubChem CID143627915
Molecular FormulaC9H13BrFNO2
Molecular Weight266.11 g/mol
Exact Mass265.01
IUPAC Name1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol
SMILESC=C(F)/C=C(/OCC(O)CN)C(=C)Br
InChIInChI=1S/C9H13BrFNO2/c1-6(11)3-9(7(2)10)14-5-8(13)4-12/h3,8,13H,1-2,4-5,12H2/b9-3+
InChIKeyKDVGCEFWWUKIGU-YCRREMRBSA-N
XLogP1.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.60
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'}

Analyze 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol with MolForge

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Related Compounds

1-amino-3-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxypropan-2-ol
CID 143627970
1-Amino-3-penta-1,3-dien-3-yloxypropan-2-ol
CID 123651859
1-amino-3-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxypropan-2-ol;ethane
CID 143627969
(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol
CID 143972945

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol?
The IUPAC name of 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol (CID 143627915) is 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol.
What is the SMILES notation for 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol?
The canonical SMILES for 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol is C=C(F)/C=C(/OCC(O)CN)C(=C)Br.
What is the InChIKey of 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol?
The InChIKey is KDVGCEFWWUKIGU-YCRREMRBSA-N. The full InChI is InChI=1S/C9H13BrFNO2/c1-6(11)3-9(7(2)10)14-5-8(13)4-12/h3,8,13H,1-2,4-5,12H2/b9-3+.
What are the key properties of 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol?
1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol has a molecular weight of 266.11 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol is sourced from PubChem (CID 143627915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).