2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile

C19H19F2NO — CID 23051969

IUPAC2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
SMILESCCCCCc1ccc(COc2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C19H19F2NO/c1-2-3-4-5-14-6-8-15(9-7-14)13-23-17-11-10-16(12-22)18(20)19(17)21/h6-11H,2-5,13H2,1H3
InChIKeyXBZHMNXIGVGEDA-UHFFFAOYSA-N
MW315.36 g/mol
LogP5.15
Rot. Bonds7

About 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile

2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile (PubChem CID 23051969) has the molecular formula C19H19F2NO and a molecular weight of 315.36 g/mol. Its IUPAC name is 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
PubChem CID23051969
Molecular FormulaC19H19F2NO
Molecular Weight315.36 g/mol
Exact Mass315.14
IUPAC Name2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
SMILESCCCCCc1ccc(COc2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C19H19F2NO/c1-2-3-4-5-14-6-8-15(9-7-14)13-23-17-11-10-16(12-22)18(20)19(17)21/h6-11H,2-5,13H2,1H3
InChIKeyXBZHMNXIGVGEDA-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
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

(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile
CID 23052009
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
4-[[4-(4-ethoxycyclohexyl)phenyl]methoxy]-2,3-difluorobenzonitrile
CID 23051958
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
2,3-difluoro-1-propoxy-4-[(4-propylphenyl)methoxy]benzene
CID 145339803
4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
CID 70350199
3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
CID 70350475

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile (CID 23051969) is 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile is CCCCCc1ccc(COc2ccc(C#N)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile?
The InChIKey is XBZHMNXIGVGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO/c1-2-3-4-5-14-6-8-15(9-7-14)13-23-17-11-10-16(12-22)18(20)19(17)21/h6-11H,2-5,13H2,1H3.
What are the key properties of 2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile?
2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile has a molecular weight of 315.36 g/mol, XLogP of 5.15, 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-pentylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 23051969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).