2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol

C16H17F3N3O+ — CID 9105881

IUPAC2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-5-6-15(20-11-12)22-9-7-21(8-10-22)13-3-1-2-4-14(13)23/h1-6,11,23H,7-10H2/p+1
InChIKeyKDSLGMBAWLXDPO-UHFFFAOYSA-O
MW324.33 g/mol
LogP2.55
Rot. Bonds2

About 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol

2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol (PubChem CID 9105881) has the molecular formula C16H17F3N3O+ and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
PubChem CID9105881
Molecular FormulaC16H17F3N3O+
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-5-6-15(20-11-12)22-9-7-21(8-10-22)13-3-1-2-4-14(13)23/h1-6,11,23H,7-10H2/p+1
InChIKeyKDSLGMBAWLXDPO-UHFFFAOYSA-O
XLogP2.55
TPSA40.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7033043
1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium
CID 7210963
1-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]pyridin-2-one
CID 8851391
2-(1,2-benzoxazol-3-yl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
CID 9426844
2-[4-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282203
1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium
CID 2574894
dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
CID 8789860
2-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]benzamide
CID 9089580
3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde
CID 9184212
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
N'-[2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 9288222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol (CID 9105881) is 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol is Oc1ccccc1N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
The InChIKey is KDSLGMBAWLXDPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)12-5-6-15(20-11-12)22-9-7-21(8-10-22)13-3-1-2-4-14(13)23/h1-6,11,23H,7-10H2/p+1.
What are the key properties of 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol has a molecular weight of 324.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 9105881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).