3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile

C14H9BrF2N2O — CID 107113784

IUPAC3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2cc(F)c(Br)cc2N)c1F
InChIInChI=1S/C14H9BrF2N2O/c15-10-4-12(19)13(5-11(10)16)20-7-9-3-1-2-8(6-18)14(9)17/h1-5H,7,19H2
InChIKeyUUQMUACAQRQWQL-UHFFFAOYSA-N
MW339.14 g/mol
LogP3.76
Rot. Bonds3

About 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile

3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107113784) has the molecular formula C14H9BrF2N2O and a molecular weight of 339.14 g/mol. Its IUPAC name is 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107113784
Molecular FormulaC14H9BrF2N2O
Molecular Weight339.14 g/mol
Exact Mass337.99
IUPAC Name3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2cc(F)c(Br)cc2N)c1F
InChIInChI=1S/C14H9BrF2N2O/c15-10-4-12(19)13(5-11(10)16)20-7-9-3-1-2-8(6-18)14(9)17/h1-5H,7,19H2
InChIKeyUUQMUACAQRQWQL-UHFFFAOYSA-N
XLogP3.76
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 53.76
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-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
5-bromo-2-[(2,6-difluorophenyl)methoxy]-4-fluoroaniline
CID 103482967
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile (CID 107113784) is 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2cc(F)c(Br)cc2N)c1F.
What is the InChIKey of 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is UUQMUACAQRQWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2O/c15-10-4-12(19)13(5-11(10)16)20-7-9-3-1-2-8(6-18)14(9)17/h1-5H,7,19H2.
What are the key properties of 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile?
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile has a molecular weight of 339.14 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107113784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).