1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole

C18H18Cl2FN4+ — CID 7436482

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole
SMILESFc1ccc2c(c1)nnn2C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H17Cl2FN4/c19-15-2-1-3-16(20)14(15)11-24-8-6-13(7-9-24)25-18-5-4-12(21)10-17(18)22-23-25/h1-5,10,13H,6-9,11H2/p+1
InChIKeyHRLKCUOCTZPUNS-UHFFFAOYSA-O
MW380.27 g/mol
LogP3.30
Rot. Bonds3

About 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole

1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole (PubChem CID 7436482) has the molecular formula C18H18Cl2FN4+ and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole
PubChem CID7436482
Molecular FormulaC18H18Cl2FN4+
Molecular Weight380.27 g/mol
Exact Mass379.09
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole
SMILESFc1ccc2c(c1)nnn2C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H17Cl2FN4/c19-15-2-1-3-16(20)14(15)11-24-8-6-13(7-9-24)25-18-5-4-12(21)10-17(18)22-23-25/h1-5,10,13H,6-9,11H2/p+1
InChIKeyHRLKCUOCTZPUNS-UHFFFAOYSA-O
XLogP3.30
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole (CID 7436482) is 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole is Fc1ccc2c(c1)nnn2C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole?
The InChIKey is HRLKCUOCTZPUNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl2FN4/c19-15-2-1-3-16(20)14(15)11-24-8-6-13(7-9-24)25-18-5-4-12(21)10-17(18)22-23-25/h1-5,10,13H,6-9,11H2/p+1.
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole?
1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole has a molecular weight of 380.27 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]-5-fluorobenzotriazole is sourced from PubChem (CID 7436482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).