3-bromo-2,5-difluoro-6-hydroxybenzonitrile

C7H2BrF2NO — CID 117339712

IUPAC3-bromo-2,5-difluoro-6-hydroxybenzonitrile
SMILESN#Cc1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C7H2BrF2NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H
InChIKeyDOLAZQUXAKSQRB-UHFFFAOYSA-N
MW234.00 g/mol
LogP2.30
Rot. Bonds

About 3-bromo-2,5-difluoro-6-hydroxybenzonitrile

3-bromo-2,5-difluoro-6-hydroxybenzonitrile (PubChem CID 117339712) has the molecular formula C7H2BrF2NO and a molecular weight of 234.00 g/mol. Its IUPAC name is 3-bromo-2,5-difluoro-6-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-2,5-difluoro-6-hydroxybenzonitrile
PubChem CID117339712
Molecular FormulaC7H2BrF2NO
Molecular Weight234.00 g/mol
Exact Mass232.93
IUPAC Name3-bromo-2,5-difluoro-6-hydroxybenzonitrile
SMILESN#Cc1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C7H2BrF2NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H
InChIKeyDOLAZQUXAKSQRB-UHFFFAOYSA-N
XLogP2.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-difluoro-6-hydroxybenzonitrile?
The IUPAC name of 3-bromo-2,5-difluoro-6-hydroxybenzonitrile (CID 117339712) is 3-bromo-2,5-difluoro-6-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-2,5-difluoro-6-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-2,5-difluoro-6-hydroxybenzonitrile is N#Cc1c(O)c(F)cc(Br)c1F.
What is the InChIKey of 3-bromo-2,5-difluoro-6-hydroxybenzonitrile?
The InChIKey is DOLAZQUXAKSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF2NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H.
What are the key properties of 3-bromo-2,5-difluoro-6-hydroxybenzonitrile?
3-bromo-2,5-difluoro-6-hydroxybenzonitrile has a molecular weight of 234.00 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-difluoro-6-hydroxybenzonitrile is sourced from PubChem (CID 117339712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).