1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine

C15H16F4N4O — CID 122140155

IUPAC1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESFc1cccc(OC(F)(F)F)c1CN1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C15H16F4N4O/c16-12-4-1-5-13(24-15(17,18)19)11(12)8-23-6-2-3-10(7-23)14-20-9-21-22-14/h1,4-5,9-10H,2-3,6-8H2,(H,20,21,22)
InChIKeySHOQRJKYKWWBON-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.22
Rot. Bonds4

About 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine

1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 122140155) has the molecular formula C15H16F4N4O and a molecular weight of 344.31 g/mol. Its IUPAC name is 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID122140155
Molecular FormulaC15H16F4N4O
Molecular Weight344.31 g/mol
Exact Mass344.13
IUPAC Name1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESFc1cccc(OC(F)(F)F)c1CN1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C15H16F4N4O/c16-12-4-1-5-13(24-15(17,18)19)11(12)8-23-6-2-3-10(7-23)14-20-9-21-22-14/h1,4-5,9-10H,2-3,6-8H2,(H,20,21,22)
InChIKeySHOQRJKYKWWBON-UHFFFAOYSA-N
XLogP3.22
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine (CID 122140155) is 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine is Fc1cccc(OC(F)(F)F)c1CN1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is SHOQRJKYKWWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4O/c16-12-4-1-5-13(24-15(17,18)19)11(12)8-23-6-2-3-10(7-23)14-20-9-21-22-14/h1,4-5,9-10H,2-3,6-8H2,(H,20,21,22).
What are the key properties of 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 344.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 122140155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).