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

C19H19F2NO — CID 14548499

IUPAC2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C19H19F2NO/c1-2-3-4-5-12-23-16-9-6-14(7-10-16)17-11-8-15(13-22)18(20)19(17)21/h6-11H,2-5,12H2,1H3
InChIKeyWXEGMQQIRGFUMV-UHFFFAOYSA-N
MW315.36 g/mol
LogP5.46
Rot. Bonds7

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

2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile (PubChem CID 14548499) has the molecular formula C19H19F2NO and a molecular weight of 315.36 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
PubChem CID14548499
Molecular FormulaC19H19F2NO
Molecular Weight315.36 g/mol
Exact Mass315.14
IUPAC Name2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C19H19F2NO/c1-2-3-4-5-12-23-16-9-6-14(7-10-16)17-11-8-15(13-22)18(20)19(17)21/h6-11H,2-5,12H2,1H3
InChIKeyWXEGMQQIRGFUMV-UHFFFAOYSA-N
XLogP5.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-(4-propoxyphenyl)benzonitrile
CID 14548496
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
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
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
2,3-difluoro-1-[4-(methoxymethyl)phenyl]-4-(4-octoxyphenyl)benzene
CID 59928905

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile (CID 14548499) is 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile is CCCCCCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile?
The InChIKey is WXEGMQQIRGFUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO/c1-2-3-4-5-12-23-16-9-6-14(7-10-16)17-11-8-15(13-22)18(20)19(17)21/h6-11H,2-5,12H2,1H3.
What are the key properties of 2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile?
2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile has a molecular weight of 315.36 g/mol, XLogP of 5.46, 7 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-hexoxyphenyl)benzonitrile is sourced from PubChem (CID 14548499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).