7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol

C22H29F2NO2 — CID 90922089

IUPAC7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol
SMILESCNC(COc1cc(F)cc(F)c1)C(CCCCO)CCc1ccccc1
InChIInChI=1S/C22H29F2NO2/c1-25-22(16-27-21-14-19(23)13-20(24)15-21)18(9-5-6-12-26)11-10-17-7-3-2-4-8-17/h2-4,7-8,13-15,18,22,25-26H,5-6,9-12,16H2,1H3
InChIKeyCEDWOJABLZXYEF-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.34
Rot. Bonds12

About 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol

7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol (PubChem CID 90922089) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol.

Molecular Properties

Compound Name7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol
PubChem CID90922089
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol
SMILESCNC(COc1cc(F)cc(F)c1)C(CCCCO)CCc1ccccc1
InChIInChI=1S/C22H29F2NO2/c1-25-22(16-27-21-14-19(23)13-20(24)15-21)18(9-5-6-12-26)11-10-17-7-3-2-4-8-17/h2-4,7-8,13-15,18,22,25-26H,5-6,9-12,16H2,1H3
InChIKeyCEDWOJABLZXYEF-UHFFFAOYSA-N
XLogP4.34
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol?
The IUPAC name of 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol (CID 90922089) is 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol.
What is the SMILES notation for 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol?
The canonical SMILES for 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol is CNC(COc1cc(F)cc(F)c1)C(CCCCO)CCc1ccccc1.
What is the InChIKey of 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol?
The InChIKey is CEDWOJABLZXYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO2/c1-25-22(16-27-21-14-19(23)13-20(24)15-21)18(9-5-6-12-26)11-10-17-7-3-2-4-8-17/h2-4,7-8,13-15,18,22,25-26H,5-6,9-12,16H2,1H3.
What are the key properties of 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol?
7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol has a molecular weight of 377.48 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenoxy)-6-(methylamino)-5-(2-phenylethyl)heptan-1-ol is sourced from PubChem (CID 90922089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).