4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile

C24H25F4NO2 — CID 121324117

IUPAC4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
SMILESCCCCC1CCC(c2cc(F)c(C(OO)c3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H25F4NO2/c1-2-3-4-14-5-7-15(8-6-14)16-9-21(27)23(22(28)10-16)24(31-30)17-11-19(25)18(13-29)20(26)12-17/h9-12,14-15,24,30H,2-8H2,1H3
InChIKeyDDFZYTZSHCOUOU-UHFFFAOYSA-N
MW435.46 g/mol
LogP7.16
Rot. Bonds7

About 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile

4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile (PubChem CID 121324117) has the molecular formula C24H25F4NO2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
PubChem CID121324117
Molecular FormulaC24H25F4NO2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
SMILESCCCCC1CCC(c2cc(F)c(C(OO)c3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H25F4NO2/c1-2-3-4-14-5-7-15(8-6-14)16-9-21(27)23(22(28)10-16)24(31-30)17-11-19(25)18(13-29)20(26)12-17/h9-12,14-15,24,30H,2-8H2,1H3
InChIKeyDDFZYTZSHCOUOU-UHFFFAOYSA-N
XLogP7.16
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile;4-[[4-(4-butylcyclohexyl)phenyl]-hydroperoxymethyl]-2-fluorobenzonitrile;4-[(4-butyl-2-fluorophenyl)-hydroperoxymethyl]-2,6-difluorobenzonitrile;2,6-difluoro-4-[(2-fluoro-4-methylphenyl)-hydroperoxymethyl]benzonitrile;2,6-difluoro-4-[(2-fluoro-4-propylphenyl)-hydroperoxymethyl]benzonitrile;4-[[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile;4-[(2,6-difluoro-4-propylphenyl)-hydroperoxymethyl]-2,6-difluorobenzonitrile;4-[[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile;2-fluoro-4-[hydroperoxy-[4-(4-pentylcyclohexyl)phenyl]methyl]benzonitrile;2-fluoro-4-[hydroperoxy-[4-(4-propylcyclohexyl)phenyl]methyl]benzonitrile
CID 159893066
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58698419
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
CID 58840013

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile (CID 121324117) is 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile is CCCCC1CCC(c2cc(F)c(C(OO)c3cc(F)c(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile?
The InChIKey is DDFZYTZSHCOUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4NO2/c1-2-3-4-14-5-7-15(8-6-14)16-9-21(27)23(22(28)10-16)24(31-30)17-11-19(25)18(13-29)20(26)12-17/h9-12,14-15,24,30H,2-8H2,1H3.
What are the key properties of 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile?
4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile has a molecular weight of 435.46 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 121324117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).