1-[(2-fluorophenyl)methyl]azepan-1-ium

C13H19FN+ — CID 7439813

IUPAC1-[(2-fluorophenyl)methyl]azepan-1-ium
SMILESFc1ccccc1C[NH+]1CCCCCC1
InChIInChI=1S/C13H18FN/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-11H2/p+1
InChIKeyBWEXQNMZSQNIDU-UHFFFAOYSA-O
MW208.30 g/mol
LogP1.78
Rot. Bonds2

About 1-[(2-fluorophenyl)methyl]azepan-1-ium

1-[(2-fluorophenyl)methyl]azepan-1-ium (PubChem CID 7439813) has the molecular formula C13H19FN+ and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]azepan-1-ium.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]azepan-1-ium
PubChem CID7439813
Molecular FormulaC13H19FN+
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(2-fluorophenyl)methyl]azepan-1-ium
SMILESFc1ccccc1C[NH+]1CCCCCC1
InChIInChI=1S/C13H18FN/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-11H2/p+1
InChIKeyBWEXQNMZSQNIDU-UHFFFAOYSA-O
XLogP1.78
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
1-[(2,6-difluorophenyl)methyl]piperidin-1-ium
CID 6929042
1-[(2,6-difluorophenyl)methyl]pyrrolidin-1-ium
CID 2247087
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4156055
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]azepan-1-ium?
The IUPAC name of 1-[(2-fluorophenyl)methyl]azepan-1-ium (CID 7439813) is 1-[(2-fluorophenyl)methyl]azepan-1-ium.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]azepan-1-ium?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]azepan-1-ium is Fc1ccccc1C[NH+]1CCCCCC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]azepan-1-ium?
The InChIKey is BWEXQNMZSQNIDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18FN/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-11H2/p+1.
What are the key properties of 1-[(2-fluorophenyl)methyl]azepan-1-ium?
1-[(2-fluorophenyl)methyl]azepan-1-ium has a molecular weight of 208.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]azepan-1-ium is sourced from PubChem (CID 7439813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).