3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile

C14H6BrF4NO — CID 167329031

IUPAC3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H6BrF4NO/c15-11-4-7(6-20)3-9(13(11)21)8-1-2-12(16)10(5-8)14(17,18)19/h1-5,21H
InChIKeyQEYYAKSETFXLBT-UHFFFAOYSA-N
MW360.10 g/mol
LogP4.85
Rot. Bonds1

About 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile

3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile (PubChem CID 167329031) has the molecular formula C14H6BrF4NO and a molecular weight of 360.10 g/mol. Its IUPAC name is 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile
PubChem CID167329031
Molecular FormulaC14H6BrF4NO
Molecular Weight360.10 g/mol
Exact Mass358.96
IUPAC Name3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H6BrF4NO/c15-11-4-7(6-20)3-9(13(11)21)8-1-2-12(16)10(5-8)14(17,18)19/h1-5,21H
InChIKeyQEYYAKSETFXLBT-UHFFFAOYSA-N
XLogP4.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.10
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile (CID 167329031) is 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c(-c2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile?
The InChIKey is QEYYAKSETFXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF4NO/c15-11-4-7(6-20)3-9(13(11)21)8-1-2-12(16)10(5-8)14(17,18)19/h1-5,21H.
What are the key properties of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile?
3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile has a molecular weight of 360.10 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 167329031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).