2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene

C31H36F2O — CID 121460141

IUPAC2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene
SMILESCCCC1CCC(CCCOc2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C31H36F2O/c1-3-5-23-8-10-24(11-9-23)6-4-21-34-28-18-16-26(17-19-28)25-12-14-27(15-13-25)29-20-7-22(2)30(32)31(29)33/h7,12-20,23-24H,3-6,8-11,21H2,1-2H3
InChIKeyZFVIEMPMAFJXFI-UHFFFAOYSA-N
MW462.62 g/mol
LogP9.37
Rot. Bonds9

About 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene

2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene (PubChem CID 121460141) has the molecular formula C31H36F2O and a molecular weight of 462.62 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene
PubChem CID121460141
Molecular FormulaC31H36F2O
Molecular Weight462.62 g/mol
Exact Mass462.27
IUPAC Name2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene
SMILESCCCC1CCC(CCCOc2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C31H36F2O/c1-3-5-23-8-10-24(11-9-23)6-4-21-34-28-18-16-26(17-19-28)25-12-14-27(15-13-25)29-20-7-22(2)30(32)31(29)33/h7,12-20,23-24H,3-6,8-11,21H2,1-2H3
InChIKeyZFVIEMPMAFJXFI-UHFFFAOYSA-N
XLogP9.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 59.37
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-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene;1-[4-(4-butylcyclohexyl)phenyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-4-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluorobenzene;1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 158921345
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 102091653
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene (CID 121460141) is 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene is CCCC1CCC(CCCOc2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene?
The InChIKey is ZFVIEMPMAFJXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2O/c1-3-5-23-8-10-24(11-9-23)6-4-21-34-28-18-16-26(17-19-28)25-12-14-27(15-13-25)29-20-7-22(2)30(32)31(29)33/h7,12-20,23-24H,3-6,8-11,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene?
2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene has a molecular weight of 462.62 g/mol, XLogP of 9.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene is sourced from PubChem (CID 121460141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).