4-bromo-2,3,5,6-tetrafluorobenzonitrile

C7BrF4N — CID 620140

IUPAC4-bromo-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C7BrF4N/c8-3-6(11)4(9)2(1-13)5(10)7(3)12
InChIKeySTJZOKCIEOTPDV-UHFFFAOYSA-N
MW253.98 g/mol
LogP2.88
Rot. Bonds

About 4-bromo-2,3,5,6-tetrafluorobenzonitrile

4-bromo-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 620140) has the molecular formula C7BrF4N and a molecular weight of 253.98 g/mol. Its IUPAC name is 4-bromo-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2,3,5,6-tetrafluorobenzonitrile
PubChem CID620140
Molecular FormulaC7BrF4N
Molecular Weight253.98 g/mol
Exact Mass252.92
IUPAC Name4-bromo-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C7BrF4N/c8-3-6(11)4(9)2(1-13)5(10)7(3)12
InChIKeySTJZOKCIEOTPDV-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.98
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-bromo-2,3,5,6-tetrafluorobenzonitrile (CID 620140) is 4-bromo-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-bromo-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-bromo-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is STJZOKCIEOTPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7BrF4N/c8-3-6(11)4(9)2(1-13)5(10)7(3)12.
What are the key properties of 4-bromo-2,3,5,6-tetrafluorobenzonitrile?
4-bromo-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 253.98 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 620140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).