5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile

C13H5BrF3N3O3 — CID 171077219

IUPAC5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile
SMILESN#Cc1cc(Oc2c(F)c(F)c([N+](=O)[O-])c(N)c2Br)ccc1F
InChIInChI=1S/C13H5BrF3N3O3/c14-8-11(19)12(20(21)22)9(16)10(17)13(8)23-6-1-2-7(15)5(3-6)4-18/h1-3H,19H2
InChIKeyUESMKBQQMKSNMI-UHFFFAOYSA-N
MW388.10 g/mol
LogP4.02
Rot. Bonds3

About 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile

5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile (PubChem CID 171077219) has the molecular formula C13H5BrF3N3O3 and a molecular weight of 388.10 g/mol. Its IUPAC name is 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile
PubChem CID171077219
Molecular FormulaC13H5BrF3N3O3
Molecular Weight388.10 g/mol
Exact Mass386.95
IUPAC Name5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile
SMILESN#Cc1cc(Oc2c(F)c(F)c([N+](=O)[O-])c(N)c2Br)ccc1F
InChIInChI=1S/C13H5BrF3N3O3/c14-8-11(19)12(20(21)22)9(16)10(17)13(8)23-6-1-2-7(15)5(3-6)4-18/h1-3H,19H2
InChIKeyUESMKBQQMKSNMI-UHFFFAOYSA-N
XLogP4.02
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile (CID 171077219) is 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile is N#Cc1cc(Oc2c(F)c(F)c([N+](=O)[O-])c(N)c2Br)ccc1F.
What is the InChIKey of 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile?
The InChIKey is UESMKBQQMKSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF3N3O3/c14-8-11(19)12(20(21)22)9(16)10(17)13(8)23-6-1-2-7(15)5(3-6)4-18/h1-3H,19H2.
What are the key properties of 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile?
5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile has a molecular weight of 388.10 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-bromo-5,6-difluoro-4-nitrophenoxy)-2-fluorobenzonitrile is sourced from PubChem (CID 171077219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).