2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene

C25H31F3O2 — CID 58140629

IUPAC2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
SMILESCCCCCOc1ccc(C2CCC(OCc3ccc(C)c(F)c3F)CC2)cc1F
InChIInChI=1S/C25H31F3O2/c1-3-4-5-14-29-23-13-10-19(15-22(23)26)18-8-11-21(12-9-18)30-16-20-7-6-17(2)24(27)25(20)28/h6-7,10,13,15,18,21H,3-5,8-9,11-12,14,16H2,1-2H3
InChIKeyBGXKKFMKMPUADE-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.22
Rot. Bonds9

About 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene

2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene (PubChem CID 58140629) has the molecular formula C25H31F3O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
PubChem CID58140629
Molecular FormulaC25H31F3O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
SMILESCCCCCOc1ccc(C2CCC(OCc3ccc(C)c(F)c3F)CC2)cc1F
InChIInChI=1S/C25H31F3O2/c1-3-4-5-14-29-23-13-10-19(15-22(23)26)18-8-11-21(12-9-18)30-16-20-7-6-17(2)24(27)25(20)28/h6-7,10,13,15,18,21H,3-5,8-9,11-12,14,16H2,1-2H3
InChIKeyBGXKKFMKMPUADE-UHFFFAOYSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
1-[[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141585
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
CID 88856456
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429667
1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 70946072
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-[[4-(4-ethyl-2-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141630

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene (CID 58140629) is 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene is CCCCCOc1ccc(C2CCC(OCc3ccc(C)c(F)c3F)CC2)cc1F.
What is the InChIKey of 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene?
The InChIKey is BGXKKFMKMPUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O2/c1-3-4-5-14-29-23-13-10-19(15-22(23)26)18-8-11-21(12-9-18)30-16-20-7-6-17(2)24(27)25(20)28/h6-7,10,13,15,18,21H,3-5,8-9,11-12,14,16H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene?
2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene has a molecular weight of 420.52 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene is sourced from PubChem (CID 58140629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).