2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene

C28H27F3 — CID 67730556

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H27F3/c1-3-4-22-13-16-25(28(31)27(22)30)21-11-9-19(10-12-21)23-14-15-24(26(29)17-23)20-7-5-18(2)6-8-20/h3,9-18,20H,1,4-8H2,2H3
InChIKeyRNFBUTOEGRZYTF-UHFFFAOYSA-N
MW420.52 g/mol
LogP8.46
Rot. Bonds5

About 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene (PubChem CID 67730556) has the molecular formula C28H27F3 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
PubChem CID67730556
Molecular FormulaC28H27F3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H27F3/c1-3-4-22-13-16-25(28(31)27(22)30)21-11-9-19(10-12-21)23-14-15-24(26(29)17-23)20-7-5-18(2)6-8-20/h3,9-18,20H,1,4-8H2,2H3
InChIKeyRNFBUTOEGRZYTF-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 58.46
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

1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(4-methylphenyl)benzene
CID 129171181
2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67730332
2,3-difluoro-1-[4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-pent-2-enylbenzene
CID 77343546
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylbenzene;molecular hydrogen
CID 159485452
5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane
CID 89046005
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 70820671
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67738080

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene (CID 67730556) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene is C=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene?
The InChIKey is RNFBUTOEGRZYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3/c1-3-4-22-13-16-25(28(31)27(22)30)21-11-9-19(10-12-21)23-14-15-24(26(29)17-23)20-7-5-18(2)6-8-20/h3,9-18,20H,1,4-8H2,2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene has a molecular weight of 420.52 g/mol, XLogP of 8.46, 5 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-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene is sourced from PubChem (CID 67730556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).