butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate

C17H19BrF2N2O3 — CID 118979394

IUPACbutyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2c(F)cc(Br)cc2C#N)C(F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-2-3-6-24-17(23)22-5-4-15(14(20)10-22)25-16-11(9-21)7-12(18)8-13(16)19/h7-8,14-15H,2-6,10H2,1H3
InChIKeyVHVBFJRVHYEYRL-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.19
Rot. Bonds5

About butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate

butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate (PubChem CID 118979394) has the molecular formula C17H19BrF2N2O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
PubChem CID118979394
Molecular FormulaC17H19BrF2N2O3
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Namebutyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2c(F)cc(Br)cc2C#N)C(F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-2-3-6-24-17(23)22-5-4-15(14(20)10-22)25-16-11(9-21)7-12(18)8-13(16)19/h7-8,14-15H,2-6,10H2,1H3
InChIKeyVHVBFJRVHYEYRL-UHFFFAOYSA-N
XLogP4.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate (CID 118979394) is butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2c(F)cc(Br)cc2C#N)C(F)C1.
What is the InChIKey of butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
The InChIKey is VHVBFJRVHYEYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N2O3/c1-2-3-6-24-17(23)22-5-4-15(14(20)10-22)25-16-11(9-21)7-12(18)8-13(16)19/h7-8,14-15H,2-6,10H2,1H3.
What are the key properties of butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118979394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).