5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene

C25H33F5O2 — CID 134222349

IUPAC5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3cc(F)c(OCF)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F5O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-20(13-11-19)25(29,30)32-21-14-22(27)24(31-16-26)23(28)15-21/h8-9,14-15,17-20H,2-7,10-13,16H2,1H3/b9-8+
InChIKeyAAKJFZKRLDTRNO-CMDGGOBGSA-N
MW460.53 g/mol
LogP8.21
Rot. Bonds9

About 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene

5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (PubChem CID 134222349) has the molecular formula C25H33F5O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.

Molecular Properties

Compound Name5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
PubChem CID134222349
Molecular FormulaC25H33F5O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC Name5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3cc(F)c(OCF)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F5O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-20(13-11-19)25(29,30)32-21-14-22(27)24(31-16-26)23(28)15-21/h8-9,14-15,17-20H,2-7,10-13,16H2,1H3/b9-8+
InChIKeyAAKJFZKRLDTRNO-CMDGGOBGSA-N
XLogP8.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene
CID 122503828
5-[[4-[2-[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]ethynyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 89280449
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122503825
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
CID 122502096
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
CID 122502186
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene
CID 123707380
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The IUPAC name of 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (CID 134222349) is 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.
What is the SMILES notation for 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The canonical SMILES for 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is CCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3cc(F)c(OCF)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The InChIKey is AAKJFZKRLDTRNO-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H33F5O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-20(13-11-19)25(29,30)32-21-14-22(27)24(31-16-26)23(28)15-21/h8-9,14-15,17-20H,2-7,10-13,16H2,1H3/b9-8+.
What are the key properties of 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene has a molecular weight of 460.53 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is sourced from PubChem (CID 134222349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).