methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate

C16H11BrF2N2O3 — CID 166136513

IUPACmethyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1cc(C#N)ccc1COc1cccc(Br)n1
InChIInChI=1S/C16H11BrF2N2O3/c1-23-15(22)16(18,19)12-7-10(8-20)5-6-11(12)9-24-14-4-2-3-13(17)21-14/h2-7H,9H2,1H3
InChIKeyHBTDCZGQVPHGKK-UHFFFAOYSA-N
MW397.18 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate

methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate (PubChem CID 166136513) has the molecular formula C16H11BrF2N2O3 and a molecular weight of 397.18 g/mol. Its IUPAC name is methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate
PubChem CID166136513
Molecular FormulaC16H11BrF2N2O3
Molecular Weight397.18 g/mol
Exact Mass395.99
IUPAC Namemethyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1cc(C#N)ccc1COc1cccc(Br)n1
InChIInChI=1S/C16H11BrF2N2O3/c1-23-15(22)16(18,19)12-7-10(8-20)5-6-11(12)9-24-14-4-2-3-13(17)21-14/h2-7H,9H2,1H3
InChIKeyHBTDCZGQVPHGKK-UHFFFAOYSA-N
XLogP3.56
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]phenyl]acetate
CID 19366333
methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 166136455
methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate
CID 175522713
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
N-[[4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorophenyl]methyl]acetamide
CID 166089636
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetohydrazide
CID 178144049
methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]acetate
CID 155433808
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
N-[[5-[(6-bromo-2-pyridinyl)oxymethyl]-4-fluoro-2-pyridinyl]methyl]acetamide
CID 166089312
4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile
CID 166136406
methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate
CID 171613928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate (CID 166136513) is methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate is COC(=O)C(F)(F)c1cc(C#N)ccc1COc1cccc(Br)n1.
What is the InChIKey of methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate?
The InChIKey is HBTDCZGQVPHGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O3/c1-23-15(22)16(18,19)12-7-10(8-20)5-6-11(12)9-24-14-4-2-3-13(17)21-14/h2-7H,9H2,1H3.
What are the key properties of methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate?
methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate has a molecular weight of 397.18 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate is sourced from PubChem (CID 166136513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).