2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol

C9H14FNO — CID 145213432

IUPAC2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol
SMILESC=C(C)/C=C(/NCCO)C(=C)F
InChIInChI=1S/C9H14FNO/c1-7(2)6-9(8(3)10)11-4-5-12/h6,11-12H,1,3-5H2,2H3/b9-6+
InChIKeyCDGXJJULUDFNPP-RMKNXTFCSA-N
MW171.21 g/mol
LogP1.51
Rot. Bonds5

About 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol

2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol (PubChem CID 145213432) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol
PubChem CID145213432
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol
SMILESC=C(C)/C=C(/NCCO)C(=C)F
InChIInChI=1S/C9H14FNO/c1-7(2)6-9(8(3)10)11-4-5-12/h6,11-12H,1,3-5H2,2H3/b9-6+
InChIKeyCDGXJJULUDFNPP-RMKNXTFCSA-N
XLogP1.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 51.51
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 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol?
The IUPAC name of 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol (CID 145213432) is 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol?
The canonical SMILES for 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol is C=C(C)/C=C(/NCCO)C(=C)F.
What is the InChIKey of 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol?
The InChIKey is CDGXJJULUDFNPP-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14FNO/c1-7(2)6-9(8(3)10)11-4-5-12/h6,11-12H,1,3-5H2,2H3/b9-6+.
What are the key properties of 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol?
2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol has a molecular weight of 171.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]amino]ethanol is sourced from PubChem (CID 145213432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).