1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene

C22H22F4 — CID 57063698

IUPAC1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene
SMILESCC=CCc1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C22H22F4/c1-2-3-4-18-9-10-19(21(24)20(18)23)17-7-5-15(6-8-17)16-11-13-22(25,26)14-12-16/h2-3,5-10,16H,4,11-14H2,1H3
InChIKeyQLLCYJJTUFYBNB-UHFFFAOYSA-N
MW362.41 g/mol
LogP7.04
Rot. Bonds4

About 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene

1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene (PubChem CID 57063698) has the molecular formula C22H22F4 and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene
PubChem CID57063698
Molecular FormulaC22H22F4
Molecular Weight362.41 g/mol
Exact Mass362.17
IUPAC Name1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene
SMILESCC=CCc1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C22H22F4/c1-2-3-4-18-9-10-19(21(24)20(18)23)17-7-5-15(6-8-17)16-11-13-22(25,26)14-12-16/h2-3,5-10,16H,4,11-14H2,1H3
InChIKeyQLLCYJJTUFYBNB-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-prop-1-enylbenzene
CID 54024865
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 22123891
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
CID 22123943
1-(4,4-difluorocyclohexyl)-4-[4-[(Z)-prop-1-enyl]phenyl]benzene
CID 70185336
2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane
CID 77344166
5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 143772791
2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858785
1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 77343762
2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867716
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67738080
1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene
CID 89273805

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene (CID 57063698) is 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene is CC=CCc1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene?
The InChIKey is QLLCYJJTUFYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4/c1-2-3-4-18-9-10-19(21(24)20(18)23)17-7-5-15(6-8-17)16-11-13-22(25,26)14-12-16/h2-3,5-10,16H,4,11-14H2,1H3.
What are the key properties of 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene?
1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene has a molecular weight of 362.41 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 57063698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).