1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene

C22H30F2O — CID 19984196

IUPAC1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C#CC2CCC(CCCC)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O/c1-3-5-7-17-8-10-18(11-9-17)12-13-19-14-15-20(22(24)21(19)23)25-16-6-4-2/h14-15,17-18H,3-11,16H2,1-2H3
InChIKeyKUWWUYRFTITBOF-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.49
Rot. Bonds7

About 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene

1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene (PubChem CID 19984196) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
PubChem CID19984196
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C#CC2CCC(CCCC)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O/c1-3-5-7-17-8-10-18(11-9-17)12-13-19-14-15-20(22(24)21(19)23)25-16-6-4-2/h14-15,17-18H,3-11,16H2,1-2H3
InChIKeyKUWWUYRFTITBOF-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene (CID 19984196) is 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene is CCCCOc1ccc(C#CC2CCC(CCCC)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene?
The InChIKey is KUWWUYRFTITBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O/c1-3-5-7-17-8-10-18(11-9-17)12-13-19-14-15-20(22(24)21(19)23)25-16-6-4-2/h14-15,17-18H,3-11,16H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene?
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene has a molecular weight of 348.48 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene is sourced from PubChem (CID 19984196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).