1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine

C16H20ClFN4O — CID 31162540

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine
SMILESCOCc1cn(C2CCN(Cc3ccc(Cl)cc3F)CC2)nn1
InChIInChI=1S/C16H20ClFN4O/c1-23-11-14-10-22(20-19-14)15-4-6-21(7-5-15)9-12-2-3-13(17)8-16(12)18/h2-3,8,10,15H,4-7,9,11H2,1H3
InChIKeyQTNVKRIWPMHCQU-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.05
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine

1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine (PubChem CID 31162540) has the molecular formula C16H20ClFN4O and a molecular weight of 338.81 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine
PubChem CID31162540
Molecular FormulaC16H20ClFN4O
Molecular Weight338.81 g/mol
Exact Mass338.13
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine
SMILESCOCc1cn(C2CCN(Cc3ccc(Cl)cc3F)CC2)nn1
InChIInChI=1S/C16H20ClFN4O/c1-23-11-14-10-22(20-19-14)15-4-6-21(7-5-15)9-12-2-3-13(17)8-16(12)18/h2-3,8,10,15H,4-7,9,11H2,1H3
InChIKeyQTNVKRIWPMHCQU-UHFFFAOYSA-N
XLogP3.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine (CID 31162540) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine is COCc1cn(C2CCN(Cc3ccc(Cl)cc3F)CC2)nn1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine?
The InChIKey is QTNVKRIWPMHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O/c1-23-11-14-10-22(20-19-14)15-4-6-21(7-5-15)9-12-2-3-13(17)8-16(12)18/h2-3,8,10,15H,4-7,9,11H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine?
1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine has a molecular weight of 338.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-[4-(methoxymethyl)triazol-1-yl]piperidine is sourced from PubChem (CID 31162540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).