4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole

C18H22BrF3N4O — CID 67605763

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole
SMILESFC(F)(F)CN1CCC(COc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C18H22BrF3N4O/c19-16-15(4-3-14-17(16)23-24-26(14)9-12-1-2-12)27-10-13-5-7-25(8-6-13)11-18(20,21)22/h3-4,12-13H,1-2,5-11H2
InChIKeyGUPCMOGYRQOUMH-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.26
Rot. Bonds6

About 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole (PubChem CID 67605763) has the molecular formula C18H22BrF3N4O and a molecular weight of 447.30 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole
PubChem CID67605763
Molecular FormulaC18H22BrF3N4O
Molecular Weight447.30 g/mol
Exact Mass446.09
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole
SMILESFC(F)(F)CN1CCC(COc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C18H22BrF3N4O/c19-16-15(4-3-14-17(16)23-24-26(14)9-12-1-2-12)27-10-13-5-7-25(8-6-13)11-18(20,21)22/h3-4,12-13H,1-2,5-11H2
InChIKeyGUPCMOGYRQOUMH-UHFFFAOYSA-N
XLogP4.26
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.26
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-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole (CID 67605763) is 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole is FC(F)(F)CN1CCC(COc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole?
The InChIKey is GUPCMOGYRQOUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N4O/c19-16-15(4-3-14-17(16)23-24-26(14)9-12-1-2-12)27-10-13-5-7-25(8-6-13)11-18(20,21)22/h3-4,12-13H,1-2,5-11H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole has a molecular weight of 447.30 g/mol, XLogP of 4.26, 6 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-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]benzotriazole is sourced from PubChem (CID 67605763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).