4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole

C17H19BrF4N4O — CID 67605771

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole
SMILESFC1CN(CC(F)(F)F)CCC1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H19BrF4N4O/c18-15-14(4-3-12-16(15)23-24-26(12)7-10-1-2-10)27-13-5-6-25(8-11(13)19)9-17(20,21)22/h3-4,10-11,13H,1-2,5-9H2
InChIKeyUIYNUEOOJTZCAG-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.96
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole (PubChem CID 67605771) has the molecular formula C17H19BrF4N4O and a molecular weight of 451.26 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole
PubChem CID67605771
Molecular FormulaC17H19BrF4N4O
Molecular Weight451.26 g/mol
Exact Mass450.07
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole
SMILESFC1CN(CC(F)(F)F)CCC1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H19BrF4N4O/c18-15-14(4-3-12-16(15)23-24-26(12)7-10-1-2-10)27-13-5-6-25(8-11(13)19)9-17(20,21)22/h3-4,10-11,13H,1-2,5-9H2
InChIKeyUIYNUEOOJTZCAG-UHFFFAOYSA-N
XLogP3.96
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole (CID 67605771) is 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole is FC1CN(CC(F)(F)F)CCC1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole?
The InChIKey is UIYNUEOOJTZCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF4N4O/c18-15-14(4-3-12-16(15)23-24-26(12)7-10-1-2-10)27-13-5-6-25(8-11(13)19)9-17(20,21)22/h3-4,10-11,13H,1-2,5-9H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole has a molecular weight of 451.26 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[3-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzotriazole is sourced from PubChem (CID 67605771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).