3-bromo-2,4,6-trifluorobenzonitrile

C7HBrF3N — CID 117344080

IUPAC3-bromo-2,4,6-trifluorobenzonitrile
SMILESN#Cc1c(F)cc(F)c(Br)c1F
InChIInChI=1S/C7HBrF3N/c8-6-5(10)1-4(9)3(2-12)7(6)11/h1H
InChIKeyUIUCMIXRKOCUIV-UHFFFAOYSA-N
MW235.99 g/mol
LogP2.74
Rot. Bonds

About 3-bromo-2,4,6-trifluorobenzonitrile

3-bromo-2,4,6-trifluorobenzonitrile (PubChem CID 117344080) has the molecular formula C7HBrF3N and a molecular weight of 235.99 g/mol. Its IUPAC name is 3-bromo-2,4,6-trifluorobenzonitrile.

Molecular Properties

Compound Name3-bromo-2,4,6-trifluorobenzonitrile
PubChem CID117344080
Molecular FormulaC7HBrF3N
Molecular Weight235.99 g/mol
Exact Mass234.92
IUPAC Name3-bromo-2,4,6-trifluorobenzonitrile
SMILESN#Cc1c(F)cc(F)c(Br)c1F
InChIInChI=1S/C7HBrF3N/c8-6-5(10)1-4(9)3(2-12)7(6)11/h1H
InChIKeyUIUCMIXRKOCUIV-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.99
LogP ≤ 52.74
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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Related Compounds

2-amino-3-bromo-4,6-difluorobenzonitrile
CID 102742071
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799
4-amino-2,3,6-trifluorobenzonitrile
CID 141312081
6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
CID 54107179
2-bromo-5-chloro-3-fluorobenzonitrile
CID 131622399
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315
2-bromo-6-fluoro-4-hydroxybenzonitrile
CID 119017796
3-bromo-2,5-difluoro-6-hydroxybenzonitrile
CID 117339712
2,6-difluoro-4-iodobenzonitrile
CID 19023068
formyl fluoride;2,3,6-trifluorobenzonitrile
CID 174393196
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile
CID 141396418

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4,6-trifluorobenzonitrile?
The IUPAC name of 3-bromo-2,4,6-trifluorobenzonitrile (CID 117344080) is 3-bromo-2,4,6-trifluorobenzonitrile.
What is the SMILES notation for 3-bromo-2,4,6-trifluorobenzonitrile?
The canonical SMILES for 3-bromo-2,4,6-trifluorobenzonitrile is N#Cc1c(F)cc(F)c(Br)c1F.
What is the InChIKey of 3-bromo-2,4,6-trifluorobenzonitrile?
The InChIKey is UIUCMIXRKOCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBrF3N/c8-6-5(10)1-4(9)3(2-12)7(6)11/h1H.
What are the key properties of 3-bromo-2,4,6-trifluorobenzonitrile?
3-bromo-2,4,6-trifluorobenzonitrile has a molecular weight of 235.99 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,6-trifluorobenzonitrile is sourced from PubChem (CID 117344080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).