4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole

C18H23BrF3N5O — CID 67605772

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole
SMILESFC(F)(F)CN1CCN(CCOc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C18H23BrF3N5O/c19-16-15(4-3-14-17(16)23-24-27(14)11-13-1-2-13)28-10-9-25-5-7-26(8-6-25)12-18(20,21)22/h3-4,13H,1-2,5-12H2
InChIKeyLCAHBKWEUCMRQV-UHFFFAOYSA-N
MW462.31 g/mol
LogP3.16
Rot. Bonds7

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

4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole (PubChem CID 67605772) has the molecular formula C18H23BrF3N5O and a molecular weight of 462.31 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole
PubChem CID67605772
Molecular FormulaC18H23BrF3N5O
Molecular Weight462.31 g/mol
Exact Mass461.10
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole
SMILESFC(F)(F)CN1CCN(CCOc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C18H23BrF3N5O/c19-16-15(4-3-14-17(16)23-24-27(14)11-13-1-2-13)28-10-9-25-5-7-26(8-6-25)12-18(20,21)22/h3-4,13H,1-2,5-12H2
InChIKeyLCAHBKWEUCMRQV-UHFFFAOYSA-N
XLogP3.16
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole
CID 155535327
4-Bromo-1-(cyclopropylmethyl)-5-[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]pyridin-2-yl]oxybenzotriazole
CID 50994908
4-Bromo-1-(cyclopropylmethyl)-5-[3-[(3,3-difluoropiperidin-1-yl)methyl]pyridin-2-yl]oxybenzotriazole
CID 50994909
4-Bromo-1-(cyclopropylmethyl)-5-[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyridin-2-yl]oxybenzotriazole
CID 50994911
N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridin-3-yl]methyl]-2,2,2-trifluoroethanamine
CID 50995098
4-Bromo-1-(cyclopropylmethyl)-5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-2-yl]oxybenzotriazole
CID 50995100
1-[[2-[4-Bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol
CID 50995281
N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridin-3-yl]methyl]-2,2-difluoroethanamine
CID 50995473
1-[3-[4-Bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridin-2-yl]-2,2,2-trifluoroethanol
CID 50996714
4-Bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole
CID 50996717
4-Bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
CID 50997064
4-Bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole
CID 50997243

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole (CID 67605772) is 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole is FC(F)(F)CN1CCN(CCOc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole?
The InChIKey is LCAHBKWEUCMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3N5O/c19-16-15(4-3-14-17(16)23-24-27(14)11-13-1-2-13)28-10-9-25-5-7-26(8-6-25)12-18(20,21)22/h3-4,13H,1-2,5-12H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole has a molecular weight of 462.31 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]benzotriazole is sourced from PubChem (CID 67605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).