1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene

C24H25F3O — CID 58140691

IUPAC1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
SMILESCCOCc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C24H25F3O/c1-3-28-15-18-8-13-21(22(25)14-18)19-10-5-17(6-11-19)7-12-20-9-4-16(2)23(26)24(20)27/h4,8-9,13-14,17,19H,3,5-6,10-11,15H2,1-2H3
InChIKeyJBEFMVOGCOCSCC-UHFFFAOYSA-N
MW386.46 g/mol
LogP6.27
Rot. Bonds4

About 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene

1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene (PubChem CID 58140691) has the molecular formula C24H25F3O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
PubChem CID58140691
Molecular FormulaC24H25F3O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
SMILESCCOCc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C24H25F3O/c1-3-28-15-18-8-13-21(22(25)14-18)19-10-5-17(6-11-19)7-12-20-9-4-16(2)23(26)24(20)27/h4,8-9,13-14,17,19H,3,5-6,10-11,15H2,1-2H3
InChIKeyJBEFMVOGCOCSCC-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820076
1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70961295
4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820074
1-[[4-(4-ethyl-2-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141630
1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 130261573
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139846733
1-(ethoxymethyl)-2,3-difluoro-4-[4-(2-fluoro-4-methylphenyl)cyclohexyl]benzene
CID 58141163
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
CID 70946173
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140593
1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene
CID 58140572

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene (CID 58140691) is 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene is CCOCc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is JBEFMVOGCOCSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O/c1-3-28-15-18-8-13-21(22(25)14-18)19-10-5-17(6-11-19)7-12-20-9-4-16(2)23(26)24(20)27/h4,8-9,13-14,17,19H,3,5-6,10-11,15H2,1-2H3.
What are the key properties of 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 386.46 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 58140691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).