methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate

C15H16BrFN2O2 — CID 107539680

IUPACmethyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H16BrFN2O2/c1-21-13(20)8-11-4-2-3-7-19(11)12-6-5-10(9-18)14(16)15(12)17/h5-6,11H,2-4,7-8H2,1H3
InChIKeySLBOXKVVIXUZMF-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.38
Rot. Bonds3

About methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate

methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate (PubChem CID 107539680) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
PubChem CID107539680
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Namemethyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H16BrFN2O2/c1-21-13(20)8-11-4-2-3-7-19(11)12-6-5-10(9-18)14(16)15(12)17/h5-6,11H,2-4,7-8H2,1H3
InChIKeySLBOXKVVIXUZMF-UHFFFAOYSA-N
XLogP3.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate (CID 107539680) is methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1ccc(C#N)c(Br)c1F.
What is the InChIKey of methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate?
The InChIKey is SLBOXKVVIXUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-21-13(20)8-11-4-2-3-7-19(11)12-6-5-10(9-18)14(16)15(12)17/h5-6,11H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate?
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate has a molecular weight of 355.21 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate is sourced from PubChem (CID 107539680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).