2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol

C16H16ClF3N3O+ — CID 9282172

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O/c17-12-9-11(16(18,19)20)10-21-15(12)23-7-5-22(6-8-23)13-3-1-2-4-14(13)24/h1-4,9-10,24H,5-8H2/p+1
InChIKeyGOYDWCWCSWKVEQ-UHFFFAOYSA-O
MW358.77 g/mol
LogP3.21
Rot. Bonds2

About 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol

2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol (PubChem CID 9282172) has the molecular formula C16H16ClF3N3O+ and a molecular weight of 358.77 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
PubChem CID9282172
Molecular FormulaC16H16ClF3N3O+
Molecular Weight358.77 g/mol
Exact Mass358.09
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O/c17-12-9-11(16(18,19)20)10-21-15(12)23-7-5-22(6-8-23)13-3-1-2-4-14(13)24/h1-4,9-10,24H,5-8H2/p+1
InChIKeyGOYDWCWCSWKVEQ-UHFFFAOYSA-O
XLogP3.21
TPSA40.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol (CID 9282172) is 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol is Oc1ccccc1N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
The InChIKey is GOYDWCWCSWKVEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClF3N3O/c17-12-9-11(16(18,19)20)10-21-15(12)23-7-5-22(6-8-23)13-3-1-2-4-14(13)24/h1-4,9-10,24H,5-8H2/p+1.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol?
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol has a molecular weight of 358.77 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 9282172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).