2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile

C14H10BrFN2O — CID 107111227

IUPAC2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1cc(F)c(Br)cc1N
InChIInChI=1S/C14H10BrFN2O/c1-8-3-2-4-9(7-17)14(8)19-13-6-11(16)10(15)5-12(13)18/h2-6H,18H2,1H3
InChIKeyAKLXVYLWMYWKCW-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.14
Rot. Bonds2

About 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile

2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile (PubChem CID 107111227) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile
PubChem CID107111227
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1cc(F)c(Br)cc1N
InChIInChI=1S/C14H10BrFN2O/c1-8-3-2-4-9(7-17)14(8)19-13-6-11(16)10(15)5-12(13)18/h2-6H,18H2,1H3
InChIKeyAKLXVYLWMYWKCW-UHFFFAOYSA-N
XLogP4.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.14
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

2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile
CID 107111225
2-(2-amino-4-cyanophenoxy)-3-methylbenzonitrile
CID 107111200
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
2-(4-amino-3-methylphenoxy)-3-methylbenzonitrile
CID 107111192
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
2-(3,4-difluorophenoxy)-3-methylbenzonitrile
CID 107107508
2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
CID 107111202
5-bromo-2-(4-chloro-2-methylphenoxy)-4-fluoroaniline
CID 66110372
5-bromo-2-(2-bromophenoxy)-4-fluoroaniline
CID 66112531
2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
CID 113333829
5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
CID 66111747
5-bromo-2-(2,4-difluorophenoxy)-4-fluoroaniline
CID 66110764

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile?
The IUPAC name of 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile (CID 107111227) is 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile.
What is the SMILES notation for 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile?
The canonical SMILES for 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile is Cc1cccc(C#N)c1Oc1cc(F)c(Br)cc1N.
What is the InChIKey of 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile?
The InChIKey is AKLXVYLWMYWKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-8-3-2-4-9(7-17)14(8)19-13-6-11(16)10(15)5-12(13)18/h2-6H,18H2,1H3.
What are the key properties of 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile?
2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile has a molecular weight of 321.15 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile is sourced from PubChem (CID 107111227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).