4-bromo-2,3-difluorobenzonitrile

C7H2BrF2N — CID 19762054

IUPAC4-bromo-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(Br)c(F)c1F
InChIInChI=1S/C7H2BrF2N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKeyITPYJIMXMPQSBK-UHFFFAOYSA-N
MW218.00 g/mol
LogP2.60
Rot. Bonds

About 4-bromo-2,3-difluorobenzonitrile

4-bromo-2,3-difluorobenzonitrile (PubChem CID 19762054) has the molecular formula C7H2BrF2N and a molecular weight of 218.00 g/mol. Its IUPAC name is 4-bromo-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2,3-difluorobenzonitrile
PubChem CID19762054
Molecular FormulaC7H2BrF2N
Molecular Weight218.00 g/mol
Exact Mass216.93
IUPAC Name4-bromo-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(Br)c(F)c1F
InChIInChI=1S/C7H2BrF2N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKeyITPYJIMXMPQSBK-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.00
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-difluorobenzonitrile?
The IUPAC name of 4-bromo-2,3-difluorobenzonitrile (CID 19762054) is 4-bromo-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-bromo-2,3-difluorobenzonitrile?
The canonical SMILES for 4-bromo-2,3-difluorobenzonitrile is N#Cc1ccc(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3-difluorobenzonitrile?
The InChIKey is ITPYJIMXMPQSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF2N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H.
What are the key properties of 4-bromo-2,3-difluorobenzonitrile?
4-bromo-2,3-difluorobenzonitrile has a molecular weight of 218.00 g/mol, XLogP of 2.60, 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-difluorobenzonitrile is sourced from PubChem (CID 19762054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).