1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene

C21H30F2O — CID 118119063

IUPAC1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(C3CCCC3)CC2)c(F)c1F
InChIInChI=1S/C21H30F2O/c1-2-3-14-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-5-7-15/h12-13,15-17H,2-11,14H2,1H3
InChIKeyWPFDJDDHCKEQHB-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.61
Rot. Bonds6

About 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene

1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene (PubChem CID 118119063) has the molecular formula C21H30F2O and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
PubChem CID118119063
Molecular FormulaC21H30F2O
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(C3CCCC3)CC2)c(F)c1F
InChIInChI=1S/C21H30F2O/c1-2-3-14-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-5-7-15/h12-13,15-17H,2-11,14H2,1H3
InChIKeyWPFDJDDHCKEQHB-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.61
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-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-cyclohexyl-2,3-difluoro-4-propoxybenzene
CID 90131075
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
CID 20621633
1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene
CID 134358437
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
CID 58453603

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene (CID 118119063) is 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene is CCCCOc1ccc(C2CCC(C3CCCC3)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene?
The InChIKey is WPFDJDDHCKEQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O/c1-2-3-14-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-5-7-15/h12-13,15-17H,2-11,14H2,1H3.
What are the key properties of 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene?
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene has a molecular weight of 336.47 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 118119063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).