1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C26H25F5 — CID 59247028

IUPAC1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCC1CCC(c2ccc(/C=C/c3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C26H25F5/c1-2-3-18-6-10-21(11-7-18)22-12-8-19(9-13-22)4-5-20-16-24(27)23(25(28)17-20)14-15-26(29,30)31/h4-5,8-9,12-13,16-18,21H,2-3,6-7,10-11H2,1H3/b5-4+
InChIKeyNTANJYHRYPITBL-SNAWJCMRSA-N
MW432.48 g/mol
LogP8.12
Rot. Bonds5

About 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247028) has the molecular formula C26H25F5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59247028
Molecular FormulaC26H25F5
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCC1CCC(c2ccc(/C=C/c3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C26H25F5/c1-2-3-18-6-10-21(11-7-18)22-12-8-19(9-13-22)4-5-20-16-24(27)23(25(28)17-20)14-15-26(29,30)31/h4-5,8-9,12-13,16-18,21H,2-3,6-7,10-11H2,1H3/b5-4+
InChIKeyNTANJYHRYPITBL-SNAWJCMRSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247487
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
5-[4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247440
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247553
1-chloro-4-[(E)-2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethenyl]benzene
CID 67590386
2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 89134838
1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 141224926
pentafluoro-[4-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]phenyl]-λ6-sulfane
CID 25197320
2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59246809
1-[(E)-prop-1-enyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59247481
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247636

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247028) is 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is CCCC1CCC(c2ccc(/C=C/c3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is NTANJYHRYPITBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25F5/c1-2-3-18-6-10-21(11-7-18)22-12-8-19(9-13-22)4-5-20-16-24(27)23(25(28)17-20)14-15-26(29,30)31/h4-5,8-9,12-13,16-18,21H,2-3,6-7,10-11H2,1H3/b5-4+.
What are the key properties of 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 432.48 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).