2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

C23H23F7O — CID 139748673

IUPAC2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(Cc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H23F7O/c1-2-3-13-4-6-15(7-5-13)16-11-18(24)17(19(25)12-16)8-14-9-20(26)22(21(27)10-14)31-23(28,29)30/h9-13,15H,2-8H2,1H3
InChIKeyMGJKRQXGPJZEKU-UHFFFAOYSA-N
MW448.42 g/mol
LogP7.81
Rot. Bonds6

About 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 139748673) has the molecular formula C23H23F7O and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
PubChem CID139748673
Molecular FormulaC23H23F7O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(Cc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H23F7O/c1-2-3-13-4-6-15(7-5-13)16-11-18(24)17(19(25)12-16)8-14-9-20(26)22(21(27)10-14)31-23(28,29)30/h9-13,15H,2-8H2,1H3
InChIKeyMGJKRQXGPJZEKU-UHFFFAOYSA-N
XLogP7.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561
2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 118343996
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (CID 139748673) is 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(Cc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The InChIKey is MGJKRQXGPJZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7O/c1-2-3-13-4-6-15(7-5-13)16-11-18(24)17(19(25)12-16)8-14-9-20(26)22(21(27)10-14)31-23(28,29)30/h9-13,15H,2-8H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 448.42 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 139748673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).