2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol

C16H20FNO2 — CID 142549980

IUPAC2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol
SMILESC=C/C(=C\C=C\N(CCO)Cc1ccc(F)cc1)OC
InChIInChI=1S/C16H20FNO2/c1-3-16(20-2)5-4-10-18(11-12-19)13-14-6-8-15(17)9-7-14/h3-10,19H,1,11-13H2,2H3/b10-4+,16-5+
InChIKeyVVBYTNIYTNTPKJ-RQQSQNEDSA-N
MW277.34 g/mol
LogP2.85
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol

2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol (PubChem CID 142549980) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol
PubChem CID142549980
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol
SMILESC=C/C(=C\C=C\N(CCO)Cc1ccc(F)cc1)OC
InChIInChI=1S/C16H20FNO2/c1-3-16(20-2)5-4-10-18(11-12-19)13-14-6-8-15(17)9-7-14/h3-10,19H,1,11-13H2,2H3/b10-4+,16-5+
InChIKeyVVBYTNIYTNTPKJ-RQQSQNEDSA-N
XLogP2.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol (CID 142549980) is 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol is C=C/C(=C\C=C\N(CCO)Cc1ccc(F)cc1)OC.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol?
The InChIKey is VVBYTNIYTNTPKJ-RQQSQNEDSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-3-16(20-2)5-4-10-18(11-12-19)13-14-6-8-15(17)9-7-14/h3-10,19H,1,11-13H2,2H3/b10-4+,16-5+.
What are the key properties of 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol?
2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol has a molecular weight of 277.34 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol is sourced from PubChem (CID 142549980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).