1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene

C26H33F7O — CID 130355787

IUPAC1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene
SMILESC=CCCc1ccc(CCC2CCC(C(F)(F)OC3CCC(C(F)(F)F)CC3(F)F)CC2)cc1
InChIInChI=1S/C26H33F7O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)26(32,33)34-23-16-15-22(25(29,30)31)17-24(23,27)28/h2,5-8,20-23H,1,3-4,9-17H2
InChIKeyDKRVOZHRNWCHGT-UHFFFAOYSA-N
MW494.54 g/mol
LogP8.52
Rot. Bonds9

About 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene

1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene (PubChem CID 130355787) has the molecular formula C26H33F7O and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene
PubChem CID130355787
Molecular FormulaC26H33F7O
Molecular Weight494.54 g/mol
Exact Mass494.24
IUPAC Name1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene
SMILESC=CCCc1ccc(CCC2CCC(C(F)(F)OC3CCC(C(F)(F)F)CC3(F)F)CC2)cc1
InChIInChI=1S/C26H33F7O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)26(32,33)34-23-16-15-22(25(29,30)31)17-24(23,27)28/h2,5-8,20-23H,1,3-4,9-17H2
InChIKeyDKRVOZHRNWCHGT-UHFFFAOYSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 130352097
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
CID 70209835
2-but-3-enyl-6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862828
2-(4-pent-4-enylcyclohexyl)ethylbenzene
CID 56624486
1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-4-chlorobenzene
CID 19380347
1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene
CID 130352227
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
1-[bis[4-(2-cyclopropylethyl)phenyl]methyl]-4-(2-cyclopropylethyl)benzene
CID 156895542
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139861808
1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene
CID 130355851
1-(2-cyclohexylethyl)-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139787825
1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(3-methoxypropyl)phenyl]benzene
CID 57241034

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene (CID 130355787) is 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene is C=CCCc1ccc(CCC2CCC(C(F)(F)OC3CCC(C(F)(F)F)CC3(F)F)CC2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene?
The InChIKey is DKRVOZHRNWCHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F7O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)26(32,33)34-23-16-15-22(25(29,30)31)17-24(23,27)28/h2,5-8,20-23H,1,3-4,9-17H2.
What are the key properties of 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene?
1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene has a molecular weight of 494.54 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 130355787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).