5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene

C21H22F2 — CID 175574830

IUPAC5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccccc1C#Cc1c(F)cc(CC)cc1F
InChIInChI=1S/C21H22F2/c1-3-5-6-9-17-10-7-8-11-18(17)12-13-19-20(22)14-16(4-2)15-21(19)23/h7-8,10-11,14-15H,3-6,9H2,1-2H3
InChIKeyJREVFBZGOBWQKS-UHFFFAOYSA-N
MW312.40 g/mol
LogP5.66
Rot. Bonds5

About 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene

5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene (PubChem CID 175574830) has the molecular formula C21H22F2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene
PubChem CID175574830
Molecular FormulaC21H22F2
Molecular Weight312.40 g/mol
Exact Mass312.17
IUPAC Name5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccccc1C#Cc1c(F)cc(CC)cc1F
InChIInChI=1S/C21H22F2/c1-3-5-6-9-17-10-7-8-11-18(17)12-13-19-20(22)14-16(4-2)15-21(19)23/h7-8,10-11,14-15H,3-6,9H2,1-2H3
InChIKeyJREVFBZGOBWQKS-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1-fluoro-2-heptylbenzene
CID 20721019
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
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-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817698
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene?
The IUPAC name of 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene (CID 175574830) is 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene is CCCCCc1ccccc1C#Cc1c(F)cc(CC)cc1F.
What is the InChIKey of 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene?
The InChIKey is JREVFBZGOBWQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2/c1-3-5-6-9-17-10-7-8-11-18(17)12-13-19-20(22)14-16(4-2)15-21(19)23/h7-8,10-11,14-15H,3-6,9H2,1-2H3.
What are the key properties of 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene?
5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene has a molecular weight of 312.40 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 175574830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).