3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile

C14H8BrF2NO — CID 167329011

IUPAC3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2cccc(C(F)F)c2)c1
InChIInChI=1S/C14H8BrF2NO/c15-12-5-8(7-18)4-11(13(12)19)9-2-1-3-10(6-9)14(16)17/h1-6,14,19H
InChIKeyHASSNIDAULURFK-UHFFFAOYSA-N
MW324.12 g/mol
LogP4.63
Rot. Bonds2

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

3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile (PubChem CID 167329011) has the molecular formula C14H8BrF2NO and a molecular weight of 324.12 g/mol. Its IUPAC name is 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
PubChem CID167329011
Molecular FormulaC14H8BrF2NO
Molecular Weight324.12 g/mol
Exact Mass322.98
IUPAC Name3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2cccc(C(F)F)c2)c1
InChIInChI=1S/C14H8BrF2NO/c15-12-5-8(7-18)4-11(13(12)19)9-2-1-3-10(6-9)14(16)17/h1-6,14,19H
InChIKeyHASSNIDAULURFK-UHFFFAOYSA-N
XLogP4.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
CID 167329027
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
CID 167329088
3-bromo-5-(4-ethenylphenyl)-4-hydroxybenzonitrile
CID 167329082
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
CID 167329103
3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
CID 167329125
3-(difluoromethyl)-5-hydroxybenzonitrile
CID 57443505
2-bromo-6-[3-(2,5-dihydroxyphenyl)phenyl]benzene-1,4-diol
CID 71221540
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile (CID 167329011) is 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c(-c2cccc(C(F)F)c2)c1.
What is the InChIKey of 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile?
The InChIKey is HASSNIDAULURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO/c15-12-5-8(7-18)4-11(13(12)19)9-2-1-3-10(6-9)14(16)17/h1-6,14,19H.
What are the key properties of 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile?
3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile has a molecular weight of 324.12 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 167329011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).