(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol

C12H16F2NO+ — CID 6938397

IUPAC(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2cc(F)ccc2F)C1
InChIInChI=1S/C12H15F2NO/c13-10-3-4-12(14)9(6-10)7-15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,7-8H2/p+1/t11-/m0/s1
InChIKeyYLEUZEWMUUALQH-NSHDSACASA-O
MW228.26 g/mol
LogP0.50
Rot. Bonds2

About (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol

(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol (PubChem CID 6938397) has the molecular formula C12H16F2NO+ and a molecular weight of 228.26 g/mol. Its IUPAC name is (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol
PubChem CID6938397
Molecular FormulaC12H16F2NO+
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2cc(F)ccc2F)C1
InChIInChI=1S/C12H15F2NO/c13-10-3-4-12(14)9(6-10)7-15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,7-8H2/p+1/t11-/m0/s1
InChIKeyYLEUZEWMUUALQH-NSHDSACASA-O
XLogP0.50
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol
CID 2173576
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
3-[(2,5-difluorophenyl)methylamino]cyclohexan-1-ol
CID 43751094
(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7442851
3-[(2,5-difluorophenyl)methyl]cycloheptan-1-ol
CID 64515583
4-[(2,5-difluorophenyl)methyl]cyclohexan-1-ol
CID 116928452
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
2-(2,5-difluorophenyl)-N-(4-hydroxycyclohexyl)acetamide
CID 111470021
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889
3-[(2,5-difluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383366
2-(2,5-difluorophenyl)-1-piperidin-2-ylethanone
CID 116547766

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol?
The IUPAC name of (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol (CID 6938397) is (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol.
What is the SMILES notation for (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol?
The canonical SMILES for (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol is O[C@H]1CCC[NH+](Cc2cc(F)ccc2F)C1.
What is the InChIKey of (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol?
The InChIKey is YLEUZEWMUUALQH-NSHDSACASA-O. The full InChI is InChI=1S/C12H15F2NO/c13-10-3-4-12(14)9(6-10)7-15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,7-8H2/p+1/t11-/m0/s1.
What are the key properties of (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol?
(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol has a molecular weight of 228.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol is sourced from PubChem (CID 6938397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).