1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine

C15H16ClF3N4 — CID 99829139

IUPAC1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESFC(F)(F)c1cc(Cl)cc(CN2CCC(n3cncn3)CC2)c1
InChIInChI=1S/C15H16ClF3N4/c16-13-6-11(5-12(7-13)15(17,18)19)8-22-3-1-14(2-4-22)23-10-20-9-21-23/h5-7,9-10,14H,1-4,8H2
InChIKeySOAWPGAMCLBSDC-UHFFFAOYSA-N
MW344.77 g/mol
LogP3.79
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine

1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine (PubChem CID 99829139) has the molecular formula C15H16ClF3N4 and a molecular weight of 344.77 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
PubChem CID99829139
Molecular FormulaC15H16ClF3N4
Molecular Weight344.77 g/mol
Exact Mass344.10
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESFC(F)(F)c1cc(Cl)cc(CN2CCC(n3cncn3)CC2)c1
InChIInChI=1S/C15H16ClF3N4/c16-13-6-11(5-12(7-13)15(17,18)19)8-22-3-1-14(2-4-22)23-10-20-9-21-23/h5-7,9-10,14H,1-4,8H2
InChIKeySOAWPGAMCLBSDC-UHFFFAOYSA-N
XLogP3.79
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine (CID 99829139) is 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine is FC(F)(F)c1cc(Cl)cc(CN2CCC(n3cncn3)CC2)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is SOAWPGAMCLBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4/c16-13-6-11(5-12(7-13)15(17,18)19)8-22-3-1-14(2-4-22)23-10-20-9-21-23/h5-7,9-10,14H,1-4,8H2.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 344.77 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 99829139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).