3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile

C14H7Br2ClFNO — CID 69045756

IUPAC3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(CBr)ccc(Br)c2F)c1
InChIInChI=1S/C14H7Br2ClFNO/c15-6-9-1-2-12(16)13(18)14(9)20-11-4-8(7-19)3-10(17)5-11/h1-5H,6H2
InChIKeyJRWRDENFENBYSG-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.80
Rot. Bonds3

About 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile

3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile (PubChem CID 69045756) has the molecular formula C14H7Br2ClFNO and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
PubChem CID69045756
Molecular FormulaC14H7Br2ClFNO
Molecular Weight419.48 g/mol
Exact Mass416.86
IUPAC Name3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(CBr)ccc(Br)c2F)c1
InChIInChI=1S/C14H7Br2ClFNO/c15-6-9-1-2-12(16)13(18)14(9)20-11-4-8(7-19)3-10(17)5-11/h1-5H,6H2
InChIKeyJRWRDENFENBYSG-UHFFFAOYSA-N
XLogP5.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
CID 86644944
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
CID 86575295
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile (CID 69045756) is 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(CBr)ccc(Br)c2F)c1.
What is the InChIKey of 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile?
The InChIKey is JRWRDENFENBYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2ClFNO/c15-6-9-1-2-12(16)13(18)14(9)20-11-4-8(7-19)3-10(17)5-11/h1-5H,6H2.
What are the key properties of 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile?
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile has a molecular weight of 419.48 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 69045756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).