1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene

C25H32F2 — CID 123821315

IUPAC1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene
SMILESCCCCCCC1CCC(C2=CC=C(c3ccc(F)c(F)c3)CC=C2)CC1
InChIInChI=1S/C25H32F2/c1-2-3-4-5-7-19-10-12-22(13-11-19)20-8-6-9-21(15-14-20)23-16-17-24(26)25(27)18-23/h6,8,14-19,22H,2-5,7,9-13H2,1H3
InChIKeyMESYTDKDMLONKT-UHFFFAOYSA-N
MW370.53 g/mol
LogP8.01
Rot. Bonds7

About 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene

1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene (PubChem CID 123821315) has the molecular formula C25H32F2 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene
PubChem CID123821315
Molecular FormulaC25H32F2
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene
SMILESCCCCCCC1CCC(C2=CC=C(c3ccc(F)c(F)c3)CC=C2)CC1
InChIInChI=1S/C25H32F2/c1-2-3-4-5-7-19-10-12-22(13-11-19)20-8-6-9-21(15-14-20)23-16-17-24(26)25(27)18-23/h6,8,14-19,22H,2-5,7,9-13H2,1H3
InChIKeyMESYTDKDMLONKT-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
CID 162030737
CID 162030737
1-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328968
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1,2-difluorobenzene
CID 102396639
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene
CID 19005572
2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
CID 54366134
2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
CID 19005660

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene (CID 123821315) is 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene is CCCCCCC1CCC(C2=CC=C(c3ccc(F)c(F)c3)CC=C2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene?
The InChIKey is MESYTDKDMLONKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2/c1-2-3-4-5-7-19-10-12-22(13-11-19)20-8-6-9-21(15-14-20)23-16-17-24(26)25(27)18-23/h6,8,14-19,22H,2-5,7,9-13H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene?
1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene has a molecular weight of 370.53 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123821315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).