3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile

C22H17F2N — CID 163511133

IUPAC3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
SMILESCCCCCc1ccc(C#Cc2cc(F)c(C#CC#N)c(F)c2)cc1
InChIInChI=1S/C22H17F2N/c1-2-3-4-6-17-8-10-18(11-9-17)12-13-19-15-21(23)20(7-5-14-25)22(24)16-19/h8-11,15-16H,2-4,6H2,1H3
InChIKeyDCUKZLHYLRDUHE-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.97
Rot. Bonds4

About 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile

3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile (PubChem CID 163511133) has the molecular formula C22H17F2N and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
PubChem CID163511133
Molecular FormulaC22H17F2N
Molecular Weight333.38 g/mol
Exact Mass333.13
IUPAC Name3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
SMILESCCCCCc1ccc(C#Cc2cc(F)c(C#CC#N)c(F)c2)cc1
InChIInChI=1S/C22H17F2N/c1-2-3-4-6-17-8-10-18(11-9-17)12-13-19-15-21(23)20(7-5-14-25)22(24)16-19/h8-11,15-16H,2-4,6H2,1H3
InChIKeyDCUKZLHYLRDUHE-UHFFFAOYSA-N
XLogP4.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile (CID 163511133) is 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile is CCCCCc1ccc(C#Cc2cc(F)c(C#CC#N)c(F)c2)cc1.
What is the InChIKey of 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile?
The InChIKey is DCUKZLHYLRDUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N/c1-2-3-4-6-17-8-10-18(11-9-17)12-13-19-15-21(23)20(7-5-14-25)22(24)16-19/h8-11,15-16H,2-4,6H2,1H3.
What are the key properties of 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile?
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile has a molecular weight of 333.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile is sourced from PubChem (CID 163511133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).