2,3-difluoro-4-(4-propoxyphenyl)benzonitrile

C16H13F2NO — CID 14548496

IUPAC2,3-difluoro-4-(4-propoxyphenyl)benzonitrile
SMILESCCCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C16H13F2NO/c1-2-9-20-13-6-3-11(4-7-13)14-8-5-12(10-19)15(17)16(14)18/h3-8H,2,9H2,1H3
InChIKeyQORIUXNXWPBIJK-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.29
Rot. Bonds4

About 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile

2,3-difluoro-4-(4-propoxyphenyl)benzonitrile (PubChem CID 14548496) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(4-propoxyphenyl)benzonitrile
PubChem CID14548496
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name2,3-difluoro-4-(4-propoxyphenyl)benzonitrile
SMILESCCCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C16H13F2NO/c1-2-9-20-13-6-3-11(4-7-13)14-8-5-12(10-19)15(17)16(14)18/h3-8H,2,9H2,1H3
InChIKeyQORIUXNXWPBIJK-UHFFFAOYSA-N
XLogP4.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
CID 14548499
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
CID 89430006
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
2,6-difluoro-3-(4-propoxyphenyl)pyridine
CID 19765788
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2-bromo-4-propoxybenzonitrile
CID 104573953
3-fluoro-4-(4-propoxyphenyl)phenol
CID 83130933

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile (CID 14548496) is 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile is CCCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile?
The InChIKey is QORIUXNXWPBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c1-2-9-20-13-6-3-11(4-7-13)14-8-5-12(10-19)15(17)16(14)18/h3-8H,2,9H2,1H3.
What are the key properties of 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile?
2,3-difluoro-4-(4-propoxyphenyl)benzonitrile has a molecular weight of 273.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-propoxyphenyl)benzonitrile is sourced from PubChem (CID 14548496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).