3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane

C21H33F2NO2 — CID 178064265

IUPAC3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane
SMILESCCOc1cc(COC[C@@H](F)CCCCC2CCCCNC2)ccc1F
InChIInChI=1S/C21H33F2NO2/c1-2-26-21-13-18(10-11-20(21)23)15-25-16-19(22)9-4-3-7-17-8-5-6-12-24-14-17/h10-11,13,17,19,24H,2-9,12,14-16H2,1H3/t17?,19-/m0/s1
InChIKeyNUQJYVOPIVWHCA-NNBQYGFHSA-N
MW369.50 g/mol
LogP5.03
Rot. Bonds11

About 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane

3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane (PubChem CID 178064265) has the molecular formula C21H33F2NO2 and a molecular weight of 369.50 g/mol. Its IUPAC name is 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane.

Molecular Properties

Compound Name3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane
PubChem CID178064265
Molecular FormulaC21H33F2NO2
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane
SMILESCCOc1cc(COC[C@@H](F)CCCCC2CCCCNC2)ccc1F
InChIInChI=1S/C21H33F2NO2/c1-2-26-21-13-18(10-11-20(21)23)15-25-16-19(22)9-4-3-7-17-8-5-6-12-24-14-17/h10-11,13,17,19,24H,2-9,12,14-16H2,1H3/t17?,19-/m0/s1
InChIKeyNUQJYVOPIVWHCA-NNBQYGFHSA-N
XLogP5.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane with MolForge

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Related Compounds

3-(5-fluoro-6-phenylmethoxyhexyl)azepane
CID 178064200
3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane
CID 178064165
3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane
CID 178064153
3-[2-[(4-chloro-3-fluorophenyl)methoxy]ethyl]piperidine
CID 107882752
2-bromo-4-(3-piperidin-3-ylpropoxymethyl)pyridine;hydrochloride
CID 71636545
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
N-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 115118835
4-(3-cyclohexylpropyl)-1-fluoro-2-methoxybenzene
CID 144669521
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
3-[2-[(3,4-dimethoxyphenyl)methoxy]ethyl]pyrrolidine
CID 114796045
3-butylpiperidine;ethane;ethoxybenzene
CID 159556445
2-bromo-4-[2-[(3R)-piperidin-3-yl]ethoxymethyl]pyridine
CID 97178263

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane?
The IUPAC name of 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane (CID 178064265) is 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane.
What is the SMILES notation for 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane?
The canonical SMILES for 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane is CCOc1cc(COC[C@@H](F)CCCCC2CCCCNC2)ccc1F.
What is the InChIKey of 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane?
The InChIKey is NUQJYVOPIVWHCA-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H33F2NO2/c1-2-26-21-13-18(10-11-20(21)23)15-25-16-19(22)9-4-3-7-17-8-5-6-12-24-14-17/h10-11,13,17,19,24H,2-9,12,14-16H2,1H3/t17?,19-/m0/s1.
What are the key properties of 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane?
3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane has a molecular weight of 369.50 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane is sourced from PubChem (CID 178064265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).