2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene

C29H27F5 — CID 118858785

IUPAC2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H27F5/c1-2-3-18-4-7-20(8-5-18)21-10-12-22(13-11-21)24-15-14-23(27(32)28(24)33)9-6-19-16-25(30)29(34)26(31)17-19/h2-3,10-18,20H,4-9H2,1H3/b3-2+
InChIKeyXRVLQTDOUNYTGZ-NSCUHMNNSA-N
MW470.53 g/mol
LogP8.68
Rot. Bonds6

About 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene

2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene (PubChem CID 118858785) has the molecular formula C29H27F5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
PubChem CID118858785
Molecular FormulaC29H27F5
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H27F5/c1-2-3-18-4-7-20(8-5-18)21-10-12-22(13-11-21)24-15-14-23(27(32)28(24)33)9-6-19-16-25(30)29(34)26(31)17-19/h2-3,10-18,20H,4-9H2,1H3/b3-2+
InChIKeyXRVLQTDOUNYTGZ-NSCUHMNNSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858786
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 118858924
1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77471005
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858776
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
CID 89046706
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
The IUPAC name of 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene (CID 118858785) is 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene is C/C=C/C1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
The InChIKey is XRVLQTDOUNYTGZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H27F5/c1-2-3-18-4-7-20(8-5-18)21-10-12-22(13-11-21)24-15-14-23(27(32)28(24)33)9-6-19-16-25(30)29(34)26(31)17-19/h2-3,10-18,20H,4-9H2,1H3/b3-2+.
What are the key properties of 2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene?
2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene has a molecular weight of 470.53 g/mol, XLogP of 8.68, 6 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-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene is sourced from PubChem (CID 118858785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).