4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole

C16H19BrF2N4O — CID 67606260

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole
SMILESFC1(F)CCN(CCOc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C16H19BrF2N4O/c17-14-13(24-8-7-22-6-5-16(18,19)10-22)4-3-12-15(14)20-21-23(12)9-11-1-2-11/h3-4,11H,1-2,5-10H2
InChIKeyQRNTVNXMUFSUHC-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.32
Rot. Bonds6

About 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole (PubChem CID 67606260) has the molecular formula C16H19BrF2N4O and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole
PubChem CID67606260
Molecular FormulaC16H19BrF2N4O
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole
SMILESFC1(F)CCN(CCOc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C16H19BrF2N4O/c17-14-13(24-8-7-22-6-5-16(18,19)10-22)4-3-12-15(14)20-21-23(12)9-11-1-2-11/h3-4,11H,1-2,5-10H2
InChIKeyQRNTVNXMUFSUHC-UHFFFAOYSA-N
XLogP3.32
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.32
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-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole (CID 67606260) is 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole is FC1(F)CCN(CCOc2ccc3c(nnn3CC3CC3)c2Br)C1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole?
The InChIKey is QRNTVNXMUFSUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N4O/c17-14-13(24-8-7-22-6-5-16(18,19)10-22)4-3-12-15(14)20-21-23(12)9-11-1-2-11/h3-4,11H,1-2,5-10H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole has a molecular weight of 401.26 g/mol, XLogP of 3.32, 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-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole is sourced from PubChem (CID 67606260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).