4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole

C18H23BrF2N4O — CID 67605825

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole
SMILESFC1(F)CCN(CCCOc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C18H23BrF2N4O/c19-16-15(26-11-1-8-24-9-6-18(20,21)7-10-24)5-4-14-17(16)22-23-25(14)12-13-2-3-13/h4-5,13H,1-3,6-12H2
InChIKeyJJFKXFAJRCYMMO-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.10
Rot. Bonds7

About 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole (PubChem CID 67605825) has the molecular formula C18H23BrF2N4O and a molecular weight of 429.31 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole
PubChem CID67605825
Molecular FormulaC18H23BrF2N4O
Molecular Weight429.31 g/mol
Exact Mass428.10
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole
SMILESFC1(F)CCN(CCCOc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C18H23BrF2N4O/c19-16-15(26-11-1-8-24-9-6-18(20,21)7-10-24)5-4-14-17(16)22-23-25(14)12-13-2-3-13/h4-5,13H,1-3,6-12H2
InChIKeyJJFKXFAJRCYMMO-UHFFFAOYSA-N
XLogP4.10
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole (CID 67605825) is 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole is FC1(F)CCN(CCCOc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole?
The InChIKey is JJFKXFAJRCYMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF2N4O/c19-16-15(26-11-1-8-24-9-6-18(20,21)7-10-24)5-4-14-17(16)22-23-25(14)12-13-2-3-13/h4-5,13H,1-3,6-12H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[3-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole has a molecular weight of 429.31 g/mol, XLogP of 4.10, 7 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-(4,4-difluoropiperidin-1-yl)propoxy]benzotriazole is sourced from PubChem (CID 67605825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).