1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid

C18H26FNO5 — CID 2943940

IUPAC1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
SMILESFc1ccccc1OCCCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24FNO.C2H2O4/c17-15-9-3-4-10-16(15)19-14-8-7-13-18-11-5-1-2-6-12-18;3-1(4)2(5)6/h3-4,9-10H,1-2,5-8,11-14H2;(H,3,4)(H,5,6)
InChIKeyIYZDSZGODGGUQX-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.02
Rot. Bonds6

About 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid

1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid (PubChem CID 2943940) has the molecular formula C18H26FNO5 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
PubChem CID2943940
Molecular FormulaC18H26FNO5
Molecular Weight355.41 g/mol
Exact Mass355.18
IUPAC Name1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
SMILESFc1ccccc1OCCCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24FNO.C2H2O4/c17-15-9-3-4-10-16(15)19-14-8-7-13-18-11-5-1-2-6-12-18;3-1(4)2(5)6/h3-4,9-10H,1-2,5-8,11-14H2;(H,3,4)(H,5,6)
InChIKeyIYZDSZGODGGUQX-UHFFFAOYSA-N
XLogP3.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
4-(2-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
CID 2935506
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
CID 70526767
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid?
The IUPAC name of 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid (CID 2943940) is 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid?
The canonical SMILES for 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid is Fc1ccccc1OCCCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid?
The InChIKey is IYZDSZGODGGUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO.C2H2O4/c17-15-9-3-4-10-16(15)19-14-8-7-13-18-11-5-1-2-6-12-18;3-1(4)2(5)6/h3-4,9-10H,1-2,5-8,11-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid?
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid has a molecular weight of 355.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid is sourced from PubChem (CID 2943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).