4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C24H21F6NO — CID 173305906

IUPAC4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCC=CC1CC(F)C(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)C(F)C1
InChIInChI=1S/C24H21F6NO/c1-2-3-4-14-9-21(27)23(22(28)10-14)15-5-7-16(8-6-15)24(29,30)32-17-11-19(25)18(13-31)20(26)12-17/h3-8,11-12,14,21-23H,2,9-10H2,1H3
InChIKeyIMNFFCODTYJNSX-UHFFFAOYSA-N
MW453.43 g/mol
LogP7.10
Rot. Bonds6

About 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 173305906) has the molecular formula C24H21F6NO and a molecular weight of 453.43 g/mol. Its IUPAC name is 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
PubChem CID173305906
Molecular FormulaC24H21F6NO
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCC=CC1CC(F)C(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)C(F)C1
InChIInChI=1S/C24H21F6NO/c1-2-3-4-14-9-21(27)23(22(28)10-14)15-5-7-16(8-6-15)24(29,30)32-17-11-19(25)18(13-31)20(26)12-17/h3-8,11-12,14,21-23H,2,9-10H2,1H3
InChIKeyIMNFFCODTYJNSX-UHFFFAOYSA-N
XLogP7.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile with MolForge

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Related Compounds

4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173272518
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
CID 158309078
4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70177571
4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 123408658
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328154
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 173305906) is 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCC=CC1CC(F)C(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)C(F)C1.
What is the InChIKey of 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The InChIKey is IMNFFCODTYJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO/c1-2-3-4-14-9-21(27)23(22(28)10-14)15-5-7-16(8-6-15)24(29,30)32-17-11-19(25)18(13-31)20(26)12-17/h3-8,11-12,14,21-23H,2,9-10H2,1H3.
What are the key properties of 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 453.43 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 173305906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).