[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate

C22H17BrFNO2 — CID 60616075

IUPAC[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate
SMILESO=C(OC(c1cccc(F)c1)c1ccccn1)C1CC1c1cccc(Br)c1
InChIInChI=1S/C22H17BrFNO2/c23-16-7-3-5-14(11-16)18-13-19(18)22(26)27-21(20-9-1-2-10-25-20)15-6-4-8-17(24)12-15/h1-12,18-19,21H,13H2
InChIKeyCSENHRVHYYOLEM-UHFFFAOYSA-N
MW426.29 g/mol
LogP5.42
Rot. Bonds5

About [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate

[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate (PubChem CID 60616075) has the molecular formula C22H17BrFNO2 and a molecular weight of 426.29 g/mol. Its IUPAC name is [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate
PubChem CID60616075
Molecular FormulaC22H17BrFNO2
Molecular Weight426.29 g/mol
Exact Mass425.04
IUPAC Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate
SMILESO=C(OC(c1cccc(F)c1)c1ccccn1)C1CC1c1cccc(Br)c1
InChIInChI=1S/C22H17BrFNO2/c23-16-7-3-5-14(11-16)18-13-19(18)22(26)27-21(20-9-1-2-10-25-20)15-6-4-8-17(24)12-15/h1-12,18-19,21H,13H2
InChIKeyCSENHRVHYYOLEM-UHFFFAOYSA-N
XLogP5.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.29
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate (CID 60616075) is [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate is O=C(OC(c1cccc(F)c1)c1ccccn1)C1CC1c1cccc(Br)c1.
What is the InChIKey of [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate?
The InChIKey is CSENHRVHYYOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFNO2/c23-16-7-3-5-14(11-16)18-13-19(18)22(26)27-21(20-9-1-2-10-25-20)15-6-4-8-17(24)12-15/h1-12,18-19,21H,13H2.
What are the key properties of [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate?
[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 60616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).