1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene

C23H21F9 — CID 20539281

IUPAC1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H21F9/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)20(24,25)21(26,27)22(28,29)23(30,31)32/h6-15H,2-5H2,1H3
InChIKeyCGVOWAFMGCGJNC-UHFFFAOYSA-N
MW468.40 g/mol
LogP8.57
Rot. Bonds5

About 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene

1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene (PubChem CID 20539281) has the molecular formula C23H21F9 and a molecular weight of 468.40 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene
PubChem CID20539281
Molecular FormulaC23H21F9
Molecular Weight468.40 g/mol
Exact Mass468.15
IUPAC Name1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H21F9/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)20(24,25)21(26,27)22(28,29)23(30,31)32/h6-15H,2-5H2,1H3
InChIKeyCGVOWAFMGCGJNC-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene
CID 20539163
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
difluoro-[4-(4-methylcyclohexyl)phenyl]methanol
CID 70852484
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(4-methylcyclohexyl)-4-phenylbenzene
CID 18720904
2-[4-(4-methylcyclohexyl)phenyl]propan-2-amine
CID 117335176
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
2-[4-(4-methylcyclohexyl)phenyl]propan-2-ol
CID 117336939
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188569
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),22,24,26,28,30,33,35,37-octadecaene
CID 135033819
1-(4-methylcyclohexyl)-4-phenylbenzene;yttrium(3+)
CID 18720903
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene?
The IUPAC name of 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene (CID 20539281) is 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene is CC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene?
The InChIKey is CGVOWAFMGCGJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F9/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)20(24,25)21(26,27)22(28,29)23(30,31)32/h6-15H,2-5H2,1H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene?
1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene has a molecular weight of 468.40 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]benzene is sourced from PubChem (CID 20539281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).