[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C16H27FN2O2+2 — CID 2409098

IUPAC[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)C[C@H](O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN2O2/c1-18-9-7-14(8-10-18)19(2)11-15(20)12-21-16-5-3-13(17)4-6-16/h3-6,14-15,20H,7-12H2,1-2H3/p+2/t15-/m0/s1
InChIKeyWIWHWCVVMJFEBU-HNNXBMFYSA-P
MW298.40 g/mol
LogP-1.24
Rot. Bonds6

About [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 2409098) has the molecular formula C16H27FN2O2+2 and a molecular weight of 298.40 g/mol. Its IUPAC name is [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID2409098
Molecular FormulaC16H27FN2O2+2
Molecular Weight298.40 g/mol
Exact Mass298.20
IUPAC Name[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)C[C@H](O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN2O2/c1-18-9-7-14(8-10-18)19(2)11-15(20)12-21-16-5-3-13(17)4-6-16/h3-6,14-15,20H,7-12H2,1-2H3/p+2/t15-/m0/s1
InChIKeyWIWHWCVVMJFEBU-HNNXBMFYSA-P
XLogP-1.24
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium with MolForge

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Related Compounds

[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7872763
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
cyclohexyl-[(2R)-2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-methylazanium
CID 2359529
cyclohexyl-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-methylazanium
CID 6945163
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
1-(4-fluorophenoxy)-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 4300673
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827
cyclohexyl-[(2R)-2-hydroxy-3-(4-morpholin-4-ylsulfonylphenoxy)propyl]-methylazanium
CID 2331104
(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 93386645
[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
CID 7072663
1-(4-fluorophenoxy)-3-(thiolan-3-ylmethylamino)propan-2-ol
CID 107166000

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 2409098) is [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH+](C)C[C@H](O)COc2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is WIWHWCVVMJFEBU-HNNXBMFYSA-P. The full InChI is InChI=1S/C16H25FN2O2/c1-18-9-7-14(8-10-18)19(2)11-15(20)12-21-16-5-3-13(17)4-6-16/h3-6,14-15,20H,7-12H2,1-2H3/p+2/t15-/m0/s1.
What are the key properties of [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 298.40 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 2409098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).