5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol

C18H30FNO3 — CID 83923165

IUPAC5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
SMILESCCCC(N)C(O)CC(C)c1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C18H30FNO3/c1-5-8-15(20)16(21)9-12(4)13-10-17(22-6-2)18(23-7-3)11-14(13)19/h10-12,15-16,21H,5-9,20H2,1-4H3
InChIKeyNJKKJBOXYQCAMK-UHFFFAOYSA-N
MW327.44 g/mol
LogP3.61
Rot. Bonds10

About 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol

5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol (PubChem CID 83923165) has the molecular formula C18H30FNO3 and a molecular weight of 327.44 g/mol. Its IUPAC name is 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol.

Molecular Properties

Compound Name5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
PubChem CID83923165
Molecular FormulaC18H30FNO3
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Name5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
SMILESCCCC(N)C(O)CC(C)c1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C18H30FNO3/c1-5-8-15(20)16(21)9-12(4)13-10-17(22-6-2)18(23-7-3)11-14(13)19/h10-12,15-16,21H,5-9,20H2,1-4H3
InChIKeyNJKKJBOXYQCAMK-UHFFFAOYSA-N
XLogP3.61
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-(2,5-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83941032
3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
CID 83923057
5-amino-2-(5-chloro-2,4-dimethoxyphenyl)octan-4-ol
CID 83943374
3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
CID 83923104
5-amino-2-(2-fluoro-4,5-dimethylphenyl)heptan-4-ol
CID 83931688
5-amino-2-(3,5-dichlorophenyl)octan-4-ol
CID 83924873
5-amino-2-(2,4-dimethylphenyl)octan-4-ol
CID 83928076
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
CID 83923176
5-amino-2-(2,5-diethylphenyl)octan-4-ol
CID 83921005
4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
CID 83923629
5-amino-2-(2-chlorophenyl)octan-4-ol
CID 83924268
5-amino-2-(2-bromophenyl)octan-4-ol
CID 83924164

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol?
The IUPAC name of 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol (CID 83923165) is 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol.
What is the SMILES notation for 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol?
The canonical SMILES for 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol is CCCC(N)C(O)CC(C)c1cc(OCC)c(OCC)cc1F.
What is the InChIKey of 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol?
The InChIKey is NJKKJBOXYQCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO3/c1-5-8-15(20)16(21)9-12(4)13-10-17(22-6-2)18(23-7-3)11-14(13)19/h10-12,15-16,21H,5-9,20H2,1-4H3.
What are the key properties of 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol?
5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol has a molecular weight of 327.44 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol is sourced from PubChem (CID 83923165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).