1-[(2-fluorophenyl)methyl]azepane;oxalic acid

C15H20FNO4 — CID 163328098

IUPAC1-[(2-fluorophenyl)methyl]azepane;oxalic acid
SMILESFc1ccccc1CN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18FN.C2H2O4/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15;3-1(4)2(5)6/h3-4,7-8H,1-2,5-6,9-11H2;(H,3,4)(H,5,6)
InChIKeyDXJXZAHMDZYLHC-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.36
Rot. Bonds2

About 1-[(2-fluorophenyl)methyl]azepane;oxalic acid

1-[(2-fluorophenyl)methyl]azepane;oxalic acid (PubChem CID 163328098) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]azepane;oxalic acid
PubChem CID163328098
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name1-[(2-fluorophenyl)methyl]azepane;oxalic acid
SMILESFc1ccccc1CN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18FN.C2H2O4/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15;3-1(4)2(5)6/h3-4,7-8H,1-2,5-6,9-11H2;(H,3,4)(H,5,6)
InChIKeyDXJXZAHMDZYLHC-UHFFFAOYSA-N
XLogP2.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8810729
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
1-[(2-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine;oxalic acid
CID 2926624
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
1-[(2-fluorophenyl)methyl]-4-phenylpiperidine-4-carboxylic acid
CID 91252279
1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]azepane;oxalic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]azepane;oxalic acid (CID 163328098) is 1-[(2-fluorophenyl)methyl]azepane;oxalic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]azepane;oxalic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]azepane;oxalic acid is Fc1ccccc1CN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]azepane;oxalic acid?
The InChIKey is DXJXZAHMDZYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN.C2H2O4/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15;3-1(4)2(5)6/h3-4,7-8H,1-2,5-6,9-11H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-fluorophenyl)methyl]azepane;oxalic acid?
1-[(2-fluorophenyl)methyl]azepane;oxalic acid has a molecular weight of 297.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]azepane;oxalic acid is sourced from PubChem (CID 163328098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).