3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile

C14H6BrClFNO2 — CID 86078195

IUPAC3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C=O)ccc(Br)c2F)c1
InChIInChI=1S/C14H6BrClFNO2/c15-12-2-1-9(7-19)14(13(12)17)20-11-4-8(6-18)3-10(16)5-11/h1-5,7H
InChIKeyZBHRNLMFKLPKRA-UHFFFAOYSA-N
MW354.56 g/mol
LogP4.72
Rot. Bonds3

About 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile

3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile (PubChem CID 86078195) has the molecular formula C14H6BrClFNO2 and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
PubChem CID86078195
Molecular FormulaC14H6BrClFNO2
Molecular Weight354.56 g/mol
Exact Mass352.93
IUPAC Name3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C=O)ccc(Br)c2F)c1
InChIInChI=1S/C14H6BrClFNO2/c15-12-2-1-9(7-19)14(13(12)17)20-11-4-8(6-18)3-10(16)5-11/h1-5,7H
InChIKeyZBHRNLMFKLPKRA-UHFFFAOYSA-N
XLogP4.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium
CID 160697878
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
CID 86644944
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 56833747
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
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile?
The IUPAC name of 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile (CID 86078195) is 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile.
What is the SMILES notation for 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile?
The canonical SMILES for 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C=O)ccc(Br)c2F)c1.
What is the InChIKey of 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile?
The InChIKey is ZBHRNLMFKLPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrClFNO2/c15-12-2-1-9(7-19)14(13(12)17)20-11-4-8(6-18)3-10(16)5-11/h1-5,7H.
What are the key properties of 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile?
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile has a molecular weight of 354.56 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile is sourced from PubChem (CID 86078195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).