3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile

C14H9BrClFN2O — CID 86644944

IUPAC3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
SMILESCc1cc(Br)c(N)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C14H9BrClFN2O/c1-7-2-11(15)13(19)14(12(7)17)20-10-4-8(6-18)3-9(16)5-10/h2-5H,19H2,1H3
InChIKeyHFRYTXBUVUPNJC-UHFFFAOYSA-N
MW355.59 g/mol
LogP4.80
Rot. Bonds2

About 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile

3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile (PubChem CID 86644944) has the molecular formula C14H9BrClFN2O and a molecular weight of 355.59 g/mol. Its IUPAC name is 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
PubChem CID86644944
Molecular FormulaC14H9BrClFN2O
Molecular Weight355.59 g/mol
Exact Mass353.96
IUPAC Name3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
SMILESCc1cc(Br)c(N)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C14H9BrClFN2O/c1-7-2-11(15)13(19)14(12(7)17)20-10-4-8(6-18)3-9(16)5-10/h2-5H,19H2,1H3
InChIKeyHFRYTXBUVUPNJC-UHFFFAOYSA-N
XLogP4.80
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
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-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
CID 59225817
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile?
The IUPAC name of 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile (CID 86644944) is 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile.
What is the SMILES notation for 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile?
The canonical SMILES for 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile is Cc1cc(Br)c(N)c(Oc2cc(Cl)cc(C#N)c2)c1F.
What is the InChIKey of 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile?
The InChIKey is HFRYTXBUVUPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2O/c1-7-2-11(15)13(19)14(12(7)17)20-10-4-8(6-18)3-9(16)5-10/h2-5H,19H2,1H3.
What are the key properties of 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile?
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile has a molecular weight of 355.59 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile is sourced from PubChem (CID 86644944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).