1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene

C23H28F2O — CID 19436543

IUPAC1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C(F)F)CC3)cc2)cc1
InChIInChI=1S/C23H28F2O/c1-2-3-16-26-22-14-12-20(13-15-22)18-6-4-17(5-7-18)19-8-10-21(11-9-19)23(24)25/h4-7,12-15,19,21,23H,2-3,8-11,16H2,1H3
InChIKeyKDNKEFMTSPPDMC-UHFFFAOYSA-N
MW358.47 g/mol
LogP7.07
Rot. Bonds7

About 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene

1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene (PubChem CID 19436543) has the molecular formula C23H28F2O and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
PubChem CID19436543
Molecular FormulaC23H28F2O
Molecular Weight358.47 g/mol
Exact Mass358.21
IUPAC Name1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C(F)F)CC3)cc2)cc1
InChIInChI=1S/C23H28F2O/c1-2-3-16-26-22-14-12-20(13-15-22)18-6-4-17(5-7-18)19-8-10-21(11-9-19)23(24)25/h4-7,12-15,19,21,23H,2-3,8-11,16H2,1H3
InChIKeyKDNKEFMTSPPDMC-UHFFFAOYSA-N
XLogP7.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 57.07
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-(2-fluoroethenyl)cyclohexyl]phenyl]benzene
CID 67859342
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
1-butoxy-4-(4-prop-2-enylcyclohexyl)benzene
CID 20676986
1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
CID 20539249
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
1-cyclohexyl-4-heptoxybenzene
CID 56628106

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene (CID 19436543) is 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene is CCCCOc1ccc(-c2ccc(C3CCC(C(F)F)CC3)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene?
The InChIKey is KDNKEFMTSPPDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O/c1-2-3-16-26-22-14-12-20(13-15-22)18-6-4-17(5-7-18)19-8-10-21(11-9-19)23(24)25/h4-7,12-15,19,21,23H,2-3,8-11,16H2,1H3.
What are the key properties of 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene?
1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene has a molecular weight of 358.47 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 19436543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).