3-(5-fluoro-6-phenylmethoxyhexyl)azepane

C19H30FNO — CID 178064200

IUPAC3-(5-fluoro-6-phenylmethoxyhexyl)azepane
SMILESFC(CCCCC1CCCCNC1)COCc1ccccc1
InChIInChI=1S/C19H30FNO/c20-19(16-22-15-18-10-2-1-3-11-18)12-5-4-8-17-9-6-7-13-21-14-17/h1-3,10-11,17,19,21H,4-9,12-16H2
InChIKeyDZNGVGIYZADJDX-UHFFFAOYSA-N
MW307.45 g/mol
LogP4.49
Rot. Bonds9

About 3-(5-fluoro-6-phenylmethoxyhexyl)azepane

3-(5-fluoro-6-phenylmethoxyhexyl)azepane (PubChem CID 178064200) has the molecular formula C19H30FNO and a molecular weight of 307.45 g/mol. Its IUPAC name is 3-(5-fluoro-6-phenylmethoxyhexyl)azepane.

Molecular Properties

Compound Name3-(5-fluoro-6-phenylmethoxyhexyl)azepane
PubChem CID178064200
Molecular FormulaC19H30FNO
Molecular Weight307.45 g/mol
Exact Mass307.23
IUPAC Name3-(5-fluoro-6-phenylmethoxyhexyl)azepane
SMILESFC(CCCCC1CCCCNC1)COCc1ccccc1
InChIInChI=1S/C19H30FNO/c20-19(16-22-15-18-10-2-1-3-11-18)12-5-4-8-17-9-6-7-13-21-14-17/h1-3,10-11,17,19,21H,4-9,12-16H2
InChIKeyDZNGVGIYZADJDX-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane
CID 178064165
3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane
CID 178064265
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane
CID 178064153
(3R)-3-(phenylmethoxymethyl)pyrrolidine
CID 26192483
2,3-difluoropropoxymethylbenzene
CID 86233522
(3S)-3-[2-[(4-iodophenyl)methoxy]ethyl]piperidine
CID 86321735
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
3-(16-phenylmethoxyhexadecoxy)piperidine
CID 177224611
benzyl N-methyl-N-[[(3R)-piperidin-3-yl]methyl]carbamate
CID 96555658
3-phenylmethoxy-6-[4-(3-piperidin-3-ylpropoxy)phenyl]pyridazine
CID 68628671
[(2R)-3-chloro-2-fluoropropoxy]methylbenzene
CID 69067716

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-phenylmethoxyhexyl)azepane?
The IUPAC name of 3-(5-fluoro-6-phenylmethoxyhexyl)azepane (CID 178064200) is 3-(5-fluoro-6-phenylmethoxyhexyl)azepane.
What is the SMILES notation for 3-(5-fluoro-6-phenylmethoxyhexyl)azepane?
The canonical SMILES for 3-(5-fluoro-6-phenylmethoxyhexyl)azepane is FC(CCCCC1CCCCNC1)COCc1ccccc1.
What is the InChIKey of 3-(5-fluoro-6-phenylmethoxyhexyl)azepane?
The InChIKey is DZNGVGIYZADJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO/c20-19(16-22-15-18-10-2-1-3-11-18)12-5-4-8-17-9-6-7-13-21-14-17/h1-3,10-11,17,19,21H,4-9,12-16H2.
What are the key properties of 3-(5-fluoro-6-phenylmethoxyhexyl)azepane?
3-(5-fluoro-6-phenylmethoxyhexyl)azepane has a molecular weight of 307.45 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-phenylmethoxyhexyl)azepane is sourced from PubChem (CID 178064200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).