3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile

C13H8BrFN2O — CID 43518305

IUPAC3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2F)c(N)c1
InChIInChI=1S/C13H8BrFN2O/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6H,17H2
InChIKeyPKYFLQFGUMDFNH-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.83
Rot. Bonds2

About 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile

3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile (PubChem CID 43518305) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
PubChem CID43518305
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2F)c(N)c1
InChIInChI=1S/C13H8BrFN2O/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6H,17H2
InChIKeyPKYFLQFGUMDFNH-UHFFFAOYSA-N
XLogP3.83
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.83
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

4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
CID 55180064
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
CID 107670129
4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 28876598
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-(4-aminonaphthalen-1-yl)oxy-3-fluorobenzonitrile
CID 63691863
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile?
The IUPAC name of 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile (CID 43518305) is 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile?
The canonical SMILES for 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(Br)cc2F)c(N)c1.
What is the InChIKey of 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile?
The InChIKey is PKYFLQFGUMDFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6H,17H2.
What are the key properties of 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile?
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile has a molecular weight of 307.12 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile is sourced from PubChem (CID 43518305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).