3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile

C8H3BrF3NO — CID 117418962

IUPAC3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Br)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C8H3BrF3NO/c9-6-2-4(3-13)1-5(7(6)14)8(10,11)12/h1-2,14H
InChIKeyLINIBKGLARTUJI-UHFFFAOYSA-N
MW266.02 g/mol
LogP3.05
Rot. Bonds

About 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile

3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 117418962) has the molecular formula C8H3BrF3NO and a molecular weight of 266.02 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID117418962
Molecular FormulaC8H3BrF3NO
Molecular Weight266.02 g/mol
Exact Mass264.94
IUPAC Name3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Br)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C8H3BrF3NO/c9-6-2-4(3-13)1-5(7(6)14)8(10,11)12/h1-2,14H
InChIKeyLINIBKGLARTUJI-UHFFFAOYSA-N
XLogP3.05
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.02
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile (CID 117418962) is 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile is N#Cc1cc(Br)c(O)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is LINIBKGLARTUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO/c9-6-2-4(3-13)1-5(7(6)14)8(10,11)12/h1-2,14H.
What are the key properties of 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile?
3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 266.02 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 117418962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).