4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile

C13H7BrF2N2O — CID 103011501

IUPAC4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Oc2cc(N)ccc2Br)c(F)c1
InChIInChI=1S/C13H7BrF2N2O/c14-9-2-1-8(18)5-12(9)19-13-10(15)3-7(6-17)4-11(13)16/h1-5H,18H2
InChIKeyOBTXSRZAXYRWQR-UHFFFAOYSA-N
MW325.11 g/mol
LogP3.97
Rot. Bonds2

About 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile

4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile (PubChem CID 103011501) has the molecular formula C13H7BrF2N2O and a molecular weight of 325.11 g/mol. Its IUPAC name is 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
PubChem CID103011501
Molecular FormulaC13H7BrF2N2O
Molecular Weight325.11 g/mol
Exact Mass323.97
IUPAC Name4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Oc2cc(N)ccc2Br)c(F)c1
InChIInChI=1S/C13H7BrF2N2O/c14-9-2-1-8(18)5-12(9)19-13-10(15)3-7(6-17)4-11(13)16/h1-5H,18H2
InChIKeyOBTXSRZAXYRWQR-UHFFFAOYSA-N
XLogP3.97
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 53.97
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-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079
4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile
CID 81294672
2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile
CID 107111225
4-(2,3-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283926
3,5-difluoro-4-(2-fluoro-5-methylphenoxy)benzonitrile
CID 81283852
5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
CID 107730249
2-(4-amino-2-fluorophenoxy)-6-methylpyridine-4-carbonitrile
CID 114769789
4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
3-(5-amino-2-bromophenoxy)pyridine-4-carbonitrile
CID 103011480
2-(5-amino-2-bromophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107552173
4-(2-ethylphenoxy)-3,5-difluorobenzonitrile
CID 81282911
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile (CID 103011501) is 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Oc2cc(N)ccc2Br)c(F)c1.
What is the InChIKey of 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile?
The InChIKey is OBTXSRZAXYRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O/c14-9-2-1-8(18)5-12(9)19-13-10(15)3-7(6-17)4-11(13)16/h1-5H,18H2.
What are the key properties of 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile?
4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile has a molecular weight of 325.11 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile is sourced from PubChem (CID 103011501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).