1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene

C27H25F3 — CID 67730332

IUPAC1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C27H25F3/c1-3-18-5-7-20(8-6-18)23-15-13-22(16-25(23)28)19-9-11-21(12-10-19)24-14-4-17(2)26(29)27(24)30/h3-4,9-16,18,20H,1,5-8H2,2H3
InChIKeyMNUWDWXMYPTJOA-UHFFFAOYSA-N
MW406.49 g/mol
LogP8.21
Rot. Bonds4

About 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene

1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 67730332) has the molecular formula C27H25F3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
PubChem CID67730332
Molecular FormulaC27H25F3
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C27H25F3/c1-3-18-5-7-20(8-6-18)23-15-13-22(16-25(23)28)19-9-11-21(12-10-19)24-14-4-17(2)26(29)27(24)30/h3-4,9-16,18,20H,1,5-8H2,2H3
InChIKeyMNUWDWXMYPTJOA-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 58.21
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

2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868531
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
2-ethenyl-6-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870002
2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
CID 67730556
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-methylbenzene;methane;molecular hydrogen
CID 158570343
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(4-methylphenyl)benzene
CID 129171181
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
CID 77343518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 67730332) is 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is MNUWDWXMYPTJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3/c1-3-18-5-7-20(8-6-18)23-15-13-22(16-25(23)28)19-9-11-21(12-10-19)24-14-4-17(2)26(29)27(24)30/h3-4,9-16,18,20H,1,5-8H2,2H3.
What are the key properties of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 406.49 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 67730332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).