3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane

C22H32FNO — CID 178064165

IUPAC3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane
SMILESCC#Cc1ccccc1COCC(F)CCCCC1CCCCNC1
InChIInChI=1S/C22H32FNO/c1-2-9-20-12-4-5-13-21(20)17-25-18-22(23)14-6-3-10-19-11-7-8-15-24-16-19/h4-5,12-13,19,22,24H,3,6-8,10-11,14-18H2,1H3
InChIKeyMMCAPCZPMVJHOW-UHFFFAOYSA-N
MW345.50 g/mol
LogP4.86
Rot. Bonds9

About 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane

3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane (PubChem CID 178064165) has the molecular formula C22H32FNO and a molecular weight of 345.50 g/mol. Its IUPAC name is 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane.

Molecular Properties

Compound Name3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane
PubChem CID178064165
Molecular FormulaC22H32FNO
Molecular Weight345.50 g/mol
Exact Mass345.25
IUPAC Name3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane
SMILESCC#Cc1ccccc1COCC(F)CCCCC1CCCCNC1
InChIInChI=1S/C22H32FNO/c1-2-9-20-12-4-5-13-21(20)17-25-18-22(23)14-6-3-10-19-11-7-8-15-24-16-19/h4-5,12-13,19,22,24H,3,6-8,10-11,14-18H2,1H3
InChIKeyMMCAPCZPMVJHOW-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane?
The IUPAC name of 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane (CID 178064165) is 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane.
What is the SMILES notation for 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane?
The canonical SMILES for 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane is CC#Cc1ccccc1COCC(F)CCCCC1CCCCNC1.
What is the InChIKey of 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane?
The InChIKey is MMCAPCZPMVJHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO/c1-2-9-20-12-4-5-13-21(20)17-25-18-22(23)14-6-3-10-19-11-7-8-15-24-16-19/h4-5,12-13,19,22,24H,3,6-8,10-11,14-18H2,1H3.
What are the key properties of 3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane?
3-[5-fluoro-6-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane has a molecular weight of 345.50 g/mol, XLogP of 4.86, 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-[(2-prop-1-ynylphenyl)methoxy]hexyl]azepane is sourced from PubChem (CID 178064165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).