1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene

C22H30F2O — CID 19097941

IUPAC1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene
SMILESCOC/C=C/C1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30F2O/c1-25-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(23)22(24)15-20/h2-3,12-13,15-19H,4-11,14H2,1H3/b3-2+
InChIKeyTYCFWHXEVPVCDY-NSCUHMNNSA-N
MW348.48 g/mol
LogP6.25
Rot. Bonds5

About 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene

1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 19097941) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID19097941
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene
SMILESCOC/C=C/C1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30F2O/c1-25-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(23)22(24)15-20/h2-3,12-13,15-19H,4-11,14H2,1H3/b3-2+
InChIKeyTYCFWHXEVPVCDY-NSCUHMNNSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 19097941) is 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene is COC/C=C/C1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is TYCFWHXEVPVCDY-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H30F2O/c1-25-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(23)22(24)15-20/h2-3,12-13,15-19H,4-11,14H2,1H3/b3-2+.
What are the key properties of 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene?
1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 348.48 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 19097941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).