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

C21H21F3 — CID 76658190

IUPAC2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene
SMILESCc1ccc(C2CCC(C=Cc3ccccc3F)CC2)c(F)c1F
InChIInChI=1S/C21H21F3/c1-14-6-13-18(21(24)20(14)23)16-10-7-15(8-11-16)9-12-17-4-2-3-5-19(17)22/h2-6,9,12-13,15-16H,7-8,10-11H2,1H3
InChIKeyDXFSWHSOYAKZDD-UHFFFAOYSA-N
MW330.39 g/mol
LogP6.40
Rot. Bonds3

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

2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene (PubChem CID 76658190) has the molecular formula C21H21F3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene
PubChem CID76658190
Molecular FormulaC21H21F3
Molecular Weight330.39 g/mol
Exact Mass330.16
IUPAC Name2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene
SMILESCc1ccc(C2CCC(C=Cc3ccccc3F)CC2)c(F)c1F
InChIInChI=1S/C21H21F3/c1-14-6-13-18(21(24)20(14)23)16-10-7-15(8-11-16)9-12-17-4-2-3-5-19(17)22/h2-6,9,12-13,15-16H,7-8,10-11H2,1H3
InChIKeyDXFSWHSOYAKZDD-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene (CID 76658190) is 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene is Cc1ccc(C2CCC(C=Cc3ccccc3F)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene?
The InChIKey is DXFSWHSOYAKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3/c1-14-6-13-18(21(24)20(14)23)16-10-7-15(8-11-16)9-12-17-4-2-3-5-19(17)22/h2-6,9,12-13,15-16H,7-8,10-11H2,1H3.
What are the key properties of 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene?
2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene has a molecular weight of 330.39 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-(2-fluorophenyl)ethenyl]cyclohexyl]-4-methylbenzene is sourced from PubChem (CID 76658190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).