2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile

C14H7Br3FNO — CID 107115160

IUPAC2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(Br)cc(Br)cc2Br)c1F
InChIInChI=1S/C14H7Br3FNO/c15-10-4-11(16)14(12(17)5-10)20-7-9-3-1-2-8(6-19)13(9)18/h1-5H,7H2
InChIKeyMVBFRDVXLCWZTF-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.56
Rot. Bonds3

About 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile

2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile (PubChem CID 107115160) has the molecular formula C14H7Br3FNO and a molecular weight of 463.93 g/mol. Its IUPAC name is 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
PubChem CID107115160
Molecular FormulaC14H7Br3FNO
Molecular Weight463.93 g/mol
Exact Mass460.81
IUPAC Name2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(Br)cc(Br)cc2Br)c1F
InChIInChI=1S/C14H7Br3FNO/c15-10-4-11(16)14(12(17)5-10)20-7-9-3-1-2-8(6-19)13(9)18/h1-5H,7H2
InChIKeyMVBFRDVXLCWZTF-UHFFFAOYSA-N
XLogP5.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107116283
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
CID 107116256
3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile
CID 107115238
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107114294

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile (CID 107115160) is 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile is N#Cc1cccc(COc2c(Br)cc(Br)cc2Br)c1F.
What is the InChIKey of 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile?
The InChIKey is MVBFRDVXLCWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br3FNO/c15-10-4-11(16)14(12(17)5-10)20-7-9-3-1-2-8(6-19)13(9)18/h1-5H,7H2.
What are the key properties of 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile?
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile has a molecular weight of 463.93 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile is sourced from PubChem (CID 107115160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).