1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene

C26H32F4O — CID 58141449

IUPAC1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCc1ccc(C2CCC(COc3ccc(CCC)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C26H32F4O/c1-3-5-7-20-12-14-21(25(29)23(20)27)18-10-8-17(9-11-18)16-31-22-15-13-19(6-4-2)24(28)26(22)30/h12-15,17-18H,3-11,16H2,1-2H3
InChIKeyMKIDSSVTXAXRLS-UHFFFAOYSA-N
MW436.53 g/mol
LogP7.89
Rot. Bonds9

About 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene

1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 58141449) has the molecular formula C26H32F4O and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID58141449
Molecular FormulaC26H32F4O
Molecular Weight436.53 g/mol
Exact Mass436.24
IUPAC Name1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCc1ccc(C2CCC(COc3ccc(CCC)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C26H32F4O/c1-3-5-7-20-12-14-21(25(29)23(20)27)18-10-8-17(9-11-18)16-31-22-15-13-19(6-4-2)24(28)26(22)30/h12-15,17-18H,3-11,16H2,1-2H3
InChIKeyMKIDSSVTXAXRLS-UHFFFAOYSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-4-ethyl-2,3-difluorobenzene
CID 58141128
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
1-ethoxy-2,3-difluoro-4-[4-[(3-fluoro-4-propylphenoxy)methyl]cyclohexyl]benzene
CID 58141457
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
CID 19039059
CID 19039059

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene (CID 58141449) is 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene is CCCCc1ccc(C2CCC(COc3ccc(CCC)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is MKIDSSVTXAXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4O/c1-3-5-7-20-12-14-21(25(29)23(20)27)18-10-8-17(9-11-18)16-31-22-15-13-19(6-4-2)24(28)26(22)30/h12-15,17-18H,3-11,16H2,1-2H3.
What are the key properties of 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene?
1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 436.53 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 58141449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).