2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene

C28H38F2 — CID 139334416

IUPAC2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
SMILESCC1C=CC(c2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H38F2/c1-19-3-10-22(11-4-19)23-14-7-21(8-15-23)9-16-25-17-18-26(28(30)27(25)29)24-12-5-20(2)6-13-24/h5,9,12,16-24H,3-4,6-8,10-11,13-15H2,1-2H3/b16-9+
InChIKeyCDQVRDWFSHDRLY-CXUHLZMHSA-N
MW412.61 g/mol
LogP8.68
Rot. Bonds4

About 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene

2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene (PubChem CID 139334416) has the molecular formula C28H38F2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
PubChem CID139334416
Molecular FormulaC28H38F2
Molecular Weight412.61 g/mol
Exact Mass412.29
IUPAC Name2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
SMILESCC1C=CC(c2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H38F2/c1-19-3-10-22(11-4-19)23-14-7-21(8-15-23)9-16-25-17-18-26(28(30)27(25)29)24-12-5-20(2)6-13-24/h5,9,12,16-24H,3-4,6-8,10-11,13-15H2,1-2H3/b16-9+
InChIKeyCDQVRDWFSHDRLY-CXUHLZMHSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
CID 143115066
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
3-chloro-1-ethoxy-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 143286528
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717
1-[(E)-2-cyclopropylethenyl]-4-cyclopropyloxy-2,3-difluorobenzene
CID 152846017
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
1-ethenyl-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 90893098
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547449
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[(E)-2-cyclobutylethenyl]-4-cyclopropyloxy-2,3-difluorobenzene
CID 147615512

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene (CID 139334416) is 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene is CC1C=CC(c2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene?
The InChIKey is CDQVRDWFSHDRLY-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H38F2/c1-19-3-10-22(11-4-19)23-14-7-21(8-15-23)9-16-25-17-18-26(28(30)27(25)29)24-12-5-20(2)6-13-24/h5,9,12,16-24H,3-4,6-8,10-11,13-15H2,1-2H3/b16-9+.
What are the key properties of 2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene?
2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene has a molecular weight of 412.61 g/mol, XLogP of 8.68, 4 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-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene is sourced from PubChem (CID 139334416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).