1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene

C26H31F3 — CID 19798704

IUPAC1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene
SMILESF/C=C/CCCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C26H31F3/c27-18-6-4-2-1-3-5-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25(28)26(29)19-24/h6,12-21H,1-5,7-11H2/b18-6+
InChIKeyXTSFRQQXMNICIH-NGYBGAFCSA-N
MW400.53 g/mol
LogP8.73
Rot. Bonds9

About 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene

1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene (PubChem CID 19798704) has the molecular formula C26H31F3 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene
PubChem CID19798704
Molecular FormulaC26H31F3
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene
SMILESF/C=C/CCCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C26H31F3/c27-18-6-4-2-1-3-5-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25(28)26(29)19-24/h6,12-21H,1-5,7-11H2/b18-6+
InChIKeyXTSFRQQXMNICIH-NGYBGAFCSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 58.73
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-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzene
CID 54546268
1,2-difluoro-4-[4-(6-fluorohex-5-enyl)cyclohexyl]benzene
CID 54333398
1-fluoro-4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]benzene
CID 19780950
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
1-fluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]cyclohexyl]benzene
CID 19781034
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
1-fluoro-4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]benzene
CID 19798819
4-[4-(3,4-difluorophenyl)phenyl]-1-(4-pentylcyclohexyl)silinane
CID 54734843
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
1-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328968
1,2-difluoro-4-[4-(7-fluorohept-6-enyl)phenyl]benzene
CID 54186156
1,2-difluoro-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]phenyl]benzene
CID 19798866

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene (CID 19798704) is 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene is F/C=C/CCCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene?
The InChIKey is XTSFRQQXMNICIH-NGYBGAFCSA-N. The full InChI is InChI=1S/C26H31F3/c27-18-6-4-2-1-3-5-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25(28)26(29)19-24/h6,12-21H,1-5,7-11H2/b18-6+.
What are the key properties of 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene?
1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene has a molecular weight of 400.53 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 19798704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).