2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene

C35H51F3O — CID 59874121

IUPAC2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
SMILESCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2F)c(F)c1F
InChIInChI=1S/C35H51F3O/c1-3-5-7-9-11-13-15-25-39-33-24-23-31(34(37)35(33)38)30-22-21-29(26-32(30)36)28-19-17-27(18-20-28)16-14-12-10-8-6-4-2/h21-24,26-28H,3-20,25H2,1-2H3
InChIKeyRCKUKNSSHZYMIR-UHFFFAOYSA-N
MW544.79 g/mol
LogP11.92
Rot. Bonds18

About 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene

2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene (PubChem CID 59874121) has the molecular formula C35H51F3O and a molecular weight of 544.79 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
PubChem CID59874121
Molecular FormulaC35H51F3O
Molecular Weight544.79 g/mol
Exact Mass544.39
IUPAC Name2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
SMILESCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2F)c(F)c1F
InChIInChI=1S/C35H51F3O/c1-3-5-7-9-11-13-15-25-39-33-24-23-31(34(37)35(33)38)30-22-21-29(26-32(30)36)28-19-17-27(18-20-28)16-14-12-10-8-6-4-2/h21-24,26-28H,3-20,25H2,1-2H3
InChIKeyRCKUKNSSHZYMIR-UHFFFAOYSA-N
XLogP11.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene?
The IUPAC name of 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene (CID 59874121) is 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene is CCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCCCC)CC3)cc2F)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene?
The InChIKey is RCKUKNSSHZYMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51F3O/c1-3-5-7-9-11-13-15-25-39-33-24-23-31(34(37)35(33)38)30-22-21-29(26-32(30)36)28-19-17-27(18-20-28)16-14-12-10-8-6-4-2/h21-24,26-28H,3-20,25H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene?
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene has a molecular weight of 544.79 g/mol, XLogP of 11.92, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene is sourced from PubChem (CID 59874121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).