3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile

C13H7F2NO — CID 56997957

IUPAC3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
SMILESN#Cc1cccc(-c2c(F)ccc(O)c2F)c1
InChIInChI=1S/C13H7F2NO/c14-10-4-5-11(17)13(15)12(10)9-3-1-2-8(6-9)7-16/h1-6,17H
InChIKeyMRSGZAVEWXXMCF-UHFFFAOYSA-N
MW231.20 g/mol
LogP3.21
Rot. Bonds1

About 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile

3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile (PubChem CID 56997957) has the molecular formula C13H7F2NO and a molecular weight of 231.20 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
PubChem CID56997957
Molecular FormulaC13H7F2NO
Molecular Weight231.20 g/mol
Exact Mass231.05
IUPAC Name3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
SMILESN#Cc1cccc(-c2c(F)ccc(O)c2F)c1
InChIInChI=1S/C13H7F2NO/c14-10-4-5-11(17)13(15)12(10)9-3-1-2-8(6-9)7-16/h1-6,17H
InChIKeyMRSGZAVEWXXMCF-UHFFFAOYSA-N
XLogP3.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2,4-difluoro-3-pyridinyl)benzonitrile
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3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-[2-fluoro-3-(2-fluorophenyl)-4-methylphenyl]benzonitrile
CID 173035593
3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
CID 121307847
3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
CID 141429006
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
CID 70306985
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
4-fluoro-3-phenylbenzonitrile
CID 46314741

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile?
The IUPAC name of 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile (CID 56997957) is 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile.
What is the SMILES notation for 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile?
The canonical SMILES for 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile is N#Cc1cccc(-c2c(F)ccc(O)c2F)c1.
What is the InChIKey of 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile?
The InChIKey is MRSGZAVEWXXMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO/c14-10-4-5-11(17)13(15)12(10)9-3-1-2-8(6-9)7-16/h1-6,17H.
What are the key properties of 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile?
3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile has a molecular weight of 231.20 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile is sourced from PubChem (CID 56997957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).