2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol

C18H20FNO2 — CID 11507713

IUPAC2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol
SMILESNc1ccc(/C=C/c2ccc(OCC(CO)CF)cc2)cc1
InChIInChI=1S/C18H20FNO2/c19-11-16(12-21)13-22-18-9-5-15(6-10-18)2-1-14-3-7-17(20)8-4-14/h1-10,16,21H,11-13,20H2/b2-1+
InChIKeyKGYLKTLZDMCQTM-OWOJBTEDSA-N
MW301.36 g/mol
LogP3.40
Rot. Bonds7

About 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol

2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol (PubChem CID 11507713) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol.

Molecular Properties

Compound Name2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol
PubChem CID11507713
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol
SMILESNc1ccc(/C=C/c2ccc(OCC(CO)CF)cc2)cc1
InChIInChI=1S/C18H20FNO2/c19-11-16(12-21)13-22-18-9-5-15(6-10-18)2-1-14-3-7-17(20)8-4-14/h1-10,16,21H,11-13,20H2/b2-1+
InChIKeyKGYLKTLZDMCQTM-OWOJBTEDSA-N
XLogP3.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol?
The IUPAC name of 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol (CID 11507713) is 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol.
What is the SMILES notation for 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol?
The canonical SMILES for 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol is Nc1ccc(/C=C/c2ccc(OCC(CO)CF)cc2)cc1.
What is the InChIKey of 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol?
The InChIKey is KGYLKTLZDMCQTM-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H20FNO2/c19-11-16(12-21)13-22-18-9-5-15(6-10-18)2-1-14-3-7-17(20)8-4-14/h1-10,16,21H,11-13,20H2/b2-1+.
What are the key properties of 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol?
2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol has a molecular weight of 301.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]methyl]-3-fluoropropan-1-ol is sourced from PubChem (CID 11507713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).