2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile

C28H17BrClF4N3O2 — CID 22050016

IUPAC2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile
SMILESCc1cc(OCc2ccc(F)cc2C#N)c(Cl)c(=O)n1-c1c(F)cccc1F.N#Cc1cc(F)ccc1CBr
InChIInChI=1S/C20H12ClF3N2O2.C8H5BrFN/c1-11-7-17(28-10-12-5-6-14(22)8-13(12)9-25)18(21)20(27)26(11)19-15(23)3-2-4-16(19)24;9-4-6-1-2-8(10)3-7(6)5-11/h2-8H,10H2,1H3;1-3H,4H2
InChIKeyOUDGXVMPSPSMKR-UHFFFAOYSA-N
MW618.81 g/mol
LogP7.26
Rot. Bonds5

About 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile

2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile (PubChem CID 22050016) has the molecular formula C28H17BrClF4N3O2 and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile
PubChem CID22050016
Molecular FormulaC28H17BrClF4N3O2
Molecular Weight618.81 g/mol
Exact Mass617.01
IUPAC Name2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile
SMILESCc1cc(OCc2ccc(F)cc2C#N)c(Cl)c(=O)n1-c1c(F)cccc1F.N#Cc1cc(F)ccc1CBr
InChIInChI=1S/C20H12ClF3N2O2.C8H5BrFN/c1-11-7-17(28-10-12-5-6-14(22)8-13(12)9-25)18(21)20(27)26(11)19-15(23)3-2-4-16(19)24;9-4-6-1-2-8(10)3-7(6)5-11/h2-8H,10H2,1H3;1-3H,4H2
InChIKeyOUDGXVMPSPSMKR-UHFFFAOYSA-N
XLogP7.26
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-phenylpyridin-2-one
CID 141203443
3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(2-methylphenyl)pyridin-2-one
CID 141203440
2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate
CID 22050914
3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808864
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2-methoxy-6-methylphenyl)-6-methylpyridin-2-one
CID 10238447
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
3-bromo-1-(2-chlorophenyl)-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 141203432
methyl 2-[3-chloro-4-[(2-cyanophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
CID 69075404
5-chloro-2-[(2-methylphenoxy)methyl]benzonitrile
CID 150348416
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22049967
2-fluoro-6-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 113411841
3-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-N,N-dimethylbenzamide
CID 21035310

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile (CID 22050016) is 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile is Cc1cc(OCc2ccc(F)cc2C#N)c(Cl)c(=O)n1-c1c(F)cccc1F.N#Cc1cc(F)ccc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile?
The InChIKey is OUDGXVMPSPSMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O2.C8H5BrFN/c1-11-7-17(28-10-12-5-6-14(22)8-13(12)9-25)18(21)20(27)26(11)19-15(23)3-2-4-16(19)24;9-4-6-1-2-8(10)3-7(6)5-11/h2-8H,10H2,1H3;1-3H,4H2.
What are the key properties of 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile?
2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile has a molecular weight of 618.81 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-fluorobenzonitrile;2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 22050016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).