4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C24H21F6NO — CID 173272518

IUPAC4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCC=CC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H21F6NO/c1-2-3-4-14-5-7-15(8-6-14)16-9-21(27)23(22(28)10-16)24(29,30)32-17-11-19(25)18(13-31)20(26)12-17/h3-4,9-12,14-15H,2,5-8H2,1H3
InChIKeyTYYVKQBVNMQMIB-UHFFFAOYSA-N
MW453.43 g/mol
LogP7.48
Rot. Bonds6

About 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 173272518) has the molecular formula C24H21F6NO and a molecular weight of 453.43 g/mol. Its IUPAC name is 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
PubChem CID173272518
Molecular FormulaC24H21F6NO
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCC=CC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H21F6NO/c1-2-3-4-14-5-7-15(8-6-14)16-9-21(27)23(22(28)10-16)24(29,30)32-17-11-19(25)18(13-31)20(26)12-17/h3-4,9-12,14-15H,2,5-8H2,1H3
InChIKeyTYYVKQBVNMQMIB-UHFFFAOYSA-N
XLogP7.48
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 ≤ 57.48
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-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile with MolForge

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Related Compounds

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-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 123408658
4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173305906
5-[4-[(E)-but-1-enyl]cyclohexyl]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(4-isothiocyanatophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328588
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene
CID 122578160
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
CID 21057423
4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile
CID 173325637
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 173272518) is 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCC=CC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The InChIKey is TYYVKQBVNMQMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO/c1-2-3-4-14-5-7-15(8-6-14)16-9-21(27)23(22(28)10-16)24(29,30)32-17-11-19(25)18(13-31)20(26)12-17/h3-4,9-12,14-15H,2,5-8H2,1H3.
What are the key properties of 4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 453.43 g/mol, XLogP of 7.48, 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-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 173272518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).