2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C31H44F2O — CID 14495692

IUPAC2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H44F2O/c1-3-5-7-8-9-11-23-34-29-22-21-28(30(32)31(29)33)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2/h17-22,24-25H,3-16,23H2,1-2H3
InChIKeyLTNRYISKJPBHNH-UHFFFAOYSA-N
MW470.69 g/mol
LogP10.23
Rot. Bonds14

About 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene

2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 14495692) has the molecular formula C31H44F2O and a molecular weight of 470.69 g/mol. Its IUPAC name is 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID14495692
Molecular FormulaC31H44F2O
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H44F2O/c1-3-5-7-8-9-11-23-34-29-22-21-28(30(32)31(29)33)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2/h17-22,24-25H,3-16,23H2,1-2H3
InChIKeyLTNRYISKJPBHNH-UHFFFAOYSA-N
XLogP10.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 510.23
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

2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
CID 20665383
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 14495692) is 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is LTNRYISKJPBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2O/c1-3-5-7-8-9-11-23-34-29-22-21-28(30(32)31(29)33)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2/h17-22,24-25H,3-16,23H2,1-2H3.
What are the key properties of 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 470.69 g/mol, XLogP of 10.23, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 14495692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).