2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane

C24H33F3O — CID 123640258

IUPAC2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C=Cc3ccc(C)c(F)c3C(F)F)CC2)OC1
InChIInChI=1S/C24H33F3O/c1-3-4-18-9-14-21(28-15-18)19-11-6-17(7-12-19)8-13-20-10-5-16(2)23(25)22(20)24(26)27/h5,8,10,13,17-19,21,24H,3-4,6-7,9,11-12,14-15H2,1-2H3
InChIKeyWWZRAJCGEVWRHP-UHFFFAOYSA-N
MW394.52 g/mol
LogP7.49
Rot. Bonds6

About 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane

2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane (PubChem CID 123640258) has the molecular formula C24H33F3O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
PubChem CID123640258
Molecular FormulaC24H33F3O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C=Cc3ccc(C)c(F)c3C(F)F)CC2)OC1
InChIInChI=1S/C24H33F3O/c1-3-4-18-9-14-21(28-15-18)19-11-6-17(7-12-19)8-13-20-10-5-16(2)23(25)22(20)24(26)27/h5,8,10,13,17-19,21,24H,3-4,6-7,9,11-12,14-15H2,1-2H3
InChIKeyWWZRAJCGEVWRHP-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane (CID 123640258) is 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(C=Cc3ccc(C)c(F)c3C(F)F)CC2)OC1.
What is the InChIKey of 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane?
The InChIKey is WWZRAJCGEVWRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O/c1-3-4-18-9-14-21(28-15-18)19-11-6-17(7-12-19)8-13-20-10-5-16(2)23(25)22(20)24(26)27/h5,8,10,13,17-19,21,24H,3-4,6-7,9,11-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane?
2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane has a molecular weight of 394.52 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 123640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).