2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium

C20H21FNO+ — CID 118987985

IUPAC2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C20H20FNO/c1-4-11-22(3)14-16(2)18-8-6-10-20(13-18)23-15-17-7-5-9-19(21)12-17/h1,5-10,12-13H,2,11,14-15H2,3H3/p+1
InChIKeyXLFFGGXQQODYFW-UHFFFAOYSA-O
MW310.39 g/mol
LogP2.57
Rot. Bonds7

About 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium

2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium (PubChem CID 118987985) has the molecular formula C20H21FNO+ and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
PubChem CID118987985
Molecular FormulaC20H21FNO+
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C20H20FNO/c1-4-11-22(3)14-16(2)18-8-6-10-20(13-18)23-15-17-7-5-9-19(21)12-17/h1,5-10,12-13H,2,11,14-15H2,3H3/p+1
InChIKeyXLFFGGXQQODYFW-UHFFFAOYSA-O
XLogP2.57
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
The IUPAC name of 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium (CID 118987985) is 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium.
What is the SMILES notation for 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
The canonical SMILES for 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium is C#CC[NH+](C)CC(=C)c1cccc(OCc2cccc(F)c2)c1.
What is the InChIKey of 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
The InChIKey is XLFFGGXQQODYFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FNO/c1-4-11-22(3)14-16(2)18-8-6-10-20(13-18)23-15-17-7-5-9-19(21)12-17/h1,5-10,12-13H,2,11,14-15H2,3H3/p+1.
What are the key properties of 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium has a molecular weight of 310.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium is sourced from PubChem (CID 118987985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).