4-(4-fluorophenyl)-1-methylazepan-1-ium

C13H19FN+ — CID 144635910

IUPAC4-(4-fluorophenyl)-1-methylazepan-1-ium
SMILESC[NH+]1CCCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN/c1-15-9-2-3-11(8-10-15)12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10H2,1H3/p+1
InChIKeyARSZPFBIARSABN-UHFFFAOYSA-O
MW208.30 g/mol
LogP1.61
Rot. Bonds1

About 4-(4-fluorophenyl)-1-methylazepan-1-ium

4-(4-fluorophenyl)-1-methylazepan-1-ium (PubChem CID 144635910) has the molecular formula C13H19FN+ and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methylazepan-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methylazepan-1-ium
PubChem CID144635910
Molecular FormulaC13H19FN+
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(4-fluorophenyl)-1-methylazepan-1-ium
SMILESC[NH+]1CCCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN/c1-15-9-2-3-11(8-10-15)12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10H2,1H3/p+1
InChIKeyARSZPFBIARSABN-UHFFFAOYSA-O
XLogP1.61
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methylazepan-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-methylazepan-1-ium (CID 144635910) is 4-(4-fluorophenyl)-1-methylazepan-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methylazepan-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-methylazepan-1-ium is C[NH+]1CCCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methylazepan-1-ium?
The InChIKey is ARSZPFBIARSABN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18FN/c1-15-9-2-3-11(8-10-15)12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10H2,1H3/p+1.
What are the key properties of 4-(4-fluorophenyl)-1-methylazepan-1-ium?
4-(4-fluorophenyl)-1-methylazepan-1-ium has a molecular weight of 208.30 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methylazepan-1-ium is sourced from PubChem (CID 144635910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).