(2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone

C19H16BrFN4O2 — CID 87052282

IUPAC(2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CC(n2cc(COc3ccc(F)cc3)nn2)C1
InChIInChI=1S/C19H16BrFN4O2/c20-18-4-2-1-3-17(18)19(26)24-10-15(11-24)25-9-14(22-23-25)12-27-16-7-5-13(21)6-8-16/h1-9,15H,10-12H2
InChIKeyXBPISBNHADEJHZ-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.46
Rot. Bonds5

About (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone

(2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone (PubChem CID 87052282) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone
PubChem CID87052282
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name(2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CC(n2cc(COc3ccc(F)cc3)nn2)C1
InChIInChI=1S/C19H16BrFN4O2/c20-18-4-2-1-3-17(18)19(26)24-10-15(11-24)25-9-14(22-23-25)12-27-16-7-5-13(21)6-8-16/h1-9,15H,10-12H2
InChIKeyXBPISBNHADEJHZ-UHFFFAOYSA-N
XLogP3.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone (CID 87052282) is (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone is O=C(c1ccccc1Br)N1CC(n2cc(COc3ccc(F)cc3)nn2)C1.
What is the InChIKey of (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone?
The InChIKey is XBPISBNHADEJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c20-18-4-2-1-3-17(18)19(26)24-10-15(11-24)25-9-14(22-23-25)12-27-16-7-5-13(21)6-8-16/h1-9,15H,10-12H2.
What are the key properties of (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone?
(2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 431.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 87052282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).