1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene

C22H25F3 — CID 67805684

IUPAC1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
SMILESCCCCC1CCC(c2ccc(-c3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C22H25F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-21(24)22(25)14-20(19)23/h9-16H,2-8H2,1H3
InChIKeyPUSKKWOSNUPFMS-UHFFFAOYSA-N
MW346.44 g/mol
LogP7.23
Rot. Bonds5

About 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene

1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene (PubChem CID 67805684) has the molecular formula C22H25F3 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
PubChem CID67805684
Molecular FormulaC22H25F3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
SMILESCCCCC1CCC(c2ccc(-c3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C22H25F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-21(24)22(25)14-20(19)23/h9-16H,2-8H2,1H3
InChIKeyPUSKKWOSNUPFMS-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
tris(4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);tris(4-[4-(4-ethylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);bis(2-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene)
CID 160613322
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-[4-(4-butylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene (CID 67805684) is 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene is CCCCC1CCC(c2ccc(-c3cc(F)c(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene?
The InChIKey is PUSKKWOSNUPFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-21(24)22(25)14-20(19)23/h9-16H,2-8H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene?
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene has a molecular weight of 346.44 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 67805684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).