2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene

C27H22F2 — CID 21359852

IUPAC2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(CC(C)(F)F)c2)cc1
InChIInChI=1S/C27H22F2/c1-20-4-8-22(9-5-20)12-13-24-15-17-25(26(18-24)19-27(3,28)29)16-14-23-10-6-21(2)7-11-23/h4-11,15,17-18H,19H2,1-3H3
InChIKeyLOQSDRSTXWOJJC-UHFFFAOYSA-N
MW384.47 g/mol
LogP6.30
Rot. Bonds2

About 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene

2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 21359852) has the molecular formula C27H22F2 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
PubChem CID21359852
Molecular FormulaC27H22F2
Molecular Weight384.47 g/mol
Exact Mass384.17
IUPAC Name2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(CC(C)(F)F)c2)cc1
InChIInChI=1S/C27H22F2/c1-20-4-8-22(9-5-20)12-13-24-15-17-25(26(18-24)19-27(3,28)29)16-14-23-10-6-21(2)7-11-23/h4-11,15,17-18H,19H2,1-3H3
InChIKeyLOQSDRSTXWOJJC-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
CID 21359814
[4-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)phenyl]methanol
CID 16641046
3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
CID 145059476
CID 21359979
CID 21359979
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene (CID 21359852) is 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(CC(C)(F)F)c2)cc1.
What is the InChIKey of 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is LOQSDRSTXWOJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2/c1-20-4-8-22(9-5-20)12-13-24-15-17-25(26(18-24)19-27(3,28)29)16-14-23-10-6-21(2)7-11-23/h4-11,15,17-18H,19H2,1-3H3.
What are the key properties of 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene?
2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 384.47 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 21359852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).