1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene

C24H26F2 — CID 20625390

IUPAC1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C#Cc3ccc(C)cc3)c(F)c2)CC1
InChIInChI=1S/C24H26F2/c1-3-4-18-9-12-20(13-10-18)21-15-23(25)22(24(26)16-21)14-11-19-7-5-17(2)6-8-19/h5-8,15-16,18,20H,3-4,9-10,12-13H2,1-2H3
InChIKeyGUUZSANFBWHJRU-UHFFFAOYSA-N
MW352.47 g/mol
LogP6.75
Rot. Bonds3

About 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene

1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene (PubChem CID 20625390) has the molecular formula C24H26F2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
PubChem CID20625390
Molecular FormulaC24H26F2
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C#Cc3ccc(C)cc3)c(F)c2)CC1
InChIInChI=1S/C24H26F2/c1-3-4-18-9-12-20(13-10-18)21-15-23(25)22(24(26)16-21)14-11-19-7-5-17(2)6-8-19/h5-8,15-16,18,20H,3-4,9-10,12-13H2,1-2H3
InChIKeyGUUZSANFBWHJRU-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.75
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

1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867786
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene (CID 20625390) is 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(C#Cc3ccc(C)cc3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
The InChIKey is GUUZSANFBWHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2/c1-3-4-18-9-12-20(13-10-18)21-15-23(25)22(24(26)16-21)14-11-19-7-5-17(2)6-8-19/h5-8,15-16,18,20H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene has a molecular weight of 352.47 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 20625390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).