4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene

C22H28F4 — CID 100920515

IUPAC4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESF/C=C(/F)CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H28F4/c23-14-20(24)11-3-15-1-4-16(5-2-15)17-6-8-18(9-7-17)19-10-12-21(25)22(26)13-19/h10,12-18H,1-9,11H2/b20-14+
InChIKeyWWTFAEDWWLNVRV-XSFVSMFZSA-N
MW368.46 g/mol
LogP7.61
Rot. Bonds5

About 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene

4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene (PubChem CID 100920515) has the molecular formula C22H28F4 and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene
PubChem CID100920515
Molecular FormulaC22H28F4
Molecular Weight368.46 g/mol
Exact Mass368.21
IUPAC Name4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESF/C=C(/F)CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H28F4/c23-14-20(24)11-3-15-1-4-16(5-2-15)17-6-8-18(9-7-17)19-10-12-21(25)22(26)13-19/h10,12-18H,1-9,11H2/b20-14+
InChIKeyWWTFAEDWWLNVRV-XSFVSMFZSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene (CID 100920515) is 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene is F/C=C(/F)CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The InChIKey is WWTFAEDWWLNVRV-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H28F4/c23-14-20(24)11-3-15-1-4-16(5-2-15)17-6-8-18(9-7-17)19-10-12-21(25)22(26)13-19/h10,12-18H,1-9,11H2/b20-14+.
What are the key properties of 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene has a molecular weight of 368.46 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexyl]-1,2-difluorobenzene is sourced from PubChem (CID 100920515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).