1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene

C31H42F4O — CID 134358667

IUPAC1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
SMILESCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C31H42F4O/c1-3-5-7-8-9-10-11-21-36-27-20-19-26(30(34)31(27)35)25-18-17-24(28(32)29(25)33)23-15-13-22(14-16-23)12-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeyOKMOJJRNFWHGMJ-UHFFFAOYSA-N
MW506.67 g/mol
LogP10.50
Rot. Bonds14

About 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene

1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene (PubChem CID 134358667) has the molecular formula C31H42F4O and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
PubChem CID134358667
Molecular FormulaC31H42F4O
Molecular Weight506.67 g/mol
Exact Mass506.32
IUPAC Name1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
SMILESCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C31H42F4O/c1-3-5-7-8-9-10-11-21-36-27-20-19-26(30(34)31(27)35)25-18-17-24(28(32)29(25)33)23-15-13-22(14-16-23)12-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeyOKMOJJRNFWHGMJ-UHFFFAOYSA-N
XLogP10.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 510.50
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-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene (CID 134358667) is 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene is CCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene?
The InChIKey is OKMOJJRNFWHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F4O/c1-3-5-7-8-9-10-11-21-36-27-20-19-26(30(34)31(27)35)25-18-17-24(28(32)29(25)33)23-15-13-22(14-16-23)12-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene?
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene has a molecular weight of 506.67 g/mol, XLogP of 10.50, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 134358667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).