4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate

C16H27BrF4N2O4 — CID 157428618

IUPAC4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate
SMILESCOC(=O)CBr.COC(=O)CN1CCC(F)(F)CC1.FC1(F)CCNCC1
InChIInChI=1S/C8H13F2NO2.C5H9F2N.C3H5BrO2/c1-13-7(12)6-11-4-2-8(9,10)3-5-11;6-5(7)1-3-8-4-2-5;1-6-3(5)2-4/h2-6H2,1H3;8H,1-4H2;2H2,1H3
InChIKeyBQGKFHNLIMSTGW-UHFFFAOYSA-N
MW467.30 g/mol
LogP2.45
Rot. Bonds3

About 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate

4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate (PubChem CID 157428618) has the molecular formula C16H27BrF4N2O4 and a molecular weight of 467.30 g/mol. Its IUPAC name is 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate.

Molecular Properties

Compound Name4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate
PubChem CID157428618
Molecular FormulaC16H27BrF4N2O4
Molecular Weight467.30 g/mol
Exact Mass466.11
IUPAC Name4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate
SMILESCOC(=O)CBr.COC(=O)CN1CCC(F)(F)CC1.FC1(F)CCNCC1
InChIInChI=1S/C8H13F2NO2.C5H9F2N.C3H5BrO2/c1-13-7(12)6-11-4-2-8(9,10)3-5-11;6-5(7)1-3-8-4-2-5;1-6-3(5)2-4/h2-6H2,1H3;8H,1-4H2;2H2,1H3
InChIKeyBQGKFHNLIMSTGW-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate?
The IUPAC name of 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate (CID 157428618) is 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate.
What is the SMILES notation for 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate?
The canonical SMILES for 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate is COC(=O)CBr.COC(=O)CN1CCC(F)(F)CC1.FC1(F)CCNCC1.
What is the InChIKey of 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate?
The InChIKey is BQGKFHNLIMSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2.C5H9F2N.C3H5BrO2/c1-13-7(12)6-11-4-2-8(9,10)3-5-11;6-5(7)1-3-8-4-2-5;1-6-3(5)2-4/h2-6H2,1H3;8H,1-4H2;2H2,1H3.
What are the key properties of 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate?
4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate has a molecular weight of 467.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate is sourced from PubChem (CID 157428618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).