[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium

C22H28ClFNO+ — CID 8620818

IUPAC[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
SMILESFc1ccc(COc2ccc(Cl)cc2C[NH2+]C2CCCCCCC2)cc1
InChIInChI=1S/C22H27ClFNO/c23-19-10-13-22(26-16-17-8-11-20(24)12-9-17)18(14-19)15-25-21-6-4-2-1-3-5-7-21/h8-14,21,25H,1-7,15-16H2/p+1
InChIKeyQMRRUTFTOFJIQP-UHFFFAOYSA-O
MW376.92 g/mol
LogP5.23
Rot. Bonds6

About [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium

[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium (PubChem CID 8620818) has the molecular formula C22H28ClFNO+ and a molecular weight of 376.92 g/mol. Its IUPAC name is [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium.

Molecular Properties

Compound Name[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
PubChem CID8620818
Molecular FormulaC22H28ClFNO+
Molecular Weight376.92 g/mol
Exact Mass376.18
IUPAC Name[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
SMILESFc1ccc(COc2ccc(Cl)cc2C[NH2+]C2CCCCCCC2)cc1
InChIInChI=1S/C22H27ClFNO/c23-19-10-13-22(26-16-17-8-11-20(24)12-9-17)18(14-19)15-25-21-6-4-2-1-3-5-7-21/h8-14,21,25H,1-7,15-16H2/p+1
InChIKeyQMRRUTFTOFJIQP-UHFFFAOYSA-O
XLogP5.23
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723071
[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-(3-ethoxypropyl)azanium
CID 2219244
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720979
1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169385373
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-cyclohexylazanium
CID 7600659
4-[3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]propyl]morpholine
CID 170870408
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
CID 4716941

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
The IUPAC name of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium (CID 8620818) is [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium.
What is the SMILES notation for [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
The canonical SMILES for [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium is Fc1ccc(COc2ccc(Cl)cc2C[NH2+]C2CCCCCCC2)cc1.
What is the InChIKey of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
The InChIKey is QMRRUTFTOFJIQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClFNO/c23-19-10-13-22(26-16-17-8-11-20(24)12-9-17)18(14-19)15-25-21-6-4-2-1-3-5-7-21/h8-14,21,25H,1-7,15-16H2/p+1.
What are the key properties of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium has a molecular weight of 376.92 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-cyclooctylazanium is sourced from PubChem (CID 8620818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).