5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene

C24H28F4O — CID 139748543

IUPAC5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2cc(F)c(Cc3ccc(OC(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C24H28F4O/c1-2-3-4-16-5-9-18(10-6-16)19-14-22(25)21(23(26)15-19)13-17-7-11-20(12-8-17)29-24(27)28/h7-8,11-12,14-16,18,24H,2-6,9-10,13H2,1H3
InChIKeyHHFOLCSIACWXPX-UHFFFAOYSA-N
MW408.48 g/mol
LogP7.62
Rot. Bonds8

About 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene

5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene (PubChem CID 139748543) has the molecular formula C24H28F4O and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene
PubChem CID139748543
Molecular FormulaC24H28F4O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2cc(F)c(Cc3ccc(OC(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C24H28F4O/c1-2-3-4-16-5-9-18(10-6-16)19-14-22(25)21(23(26)15-19)13-17-7-11-20(12-8-17)29-24(27)28/h7-8,11-12,14-16,18,24H,2-6,9-10,13H2,1H3
InChIKeyHHFOLCSIACWXPX-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
CID 139870936
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
4-[[4-(4-butylcyclohexyl)phenoxy]methyl]-1,2-difluorobenzene
CID 67799683
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene (CID 139748543) is 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene is CCCCC1CCC(c2cc(F)c(Cc3ccc(OC(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene?
The InChIKey is HHFOLCSIACWXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4O/c1-2-3-4-16-5-9-18(10-6-16)19-14-22(25)21(23(26)15-19)13-17-7-11-20(12-8-17)29-24(27)28/h7-8,11-12,14-16,18,24H,2-6,9-10,13H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene?
5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene has a molecular weight of 408.48 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 139748543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).