1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene

C27H27F11O — CID 20539009

IUPAC1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H27F11O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)39-27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h9-18H,2-8H2,1H3
InChIKeyBSJTZGKVBUHRKW-UHFFFAOYSA-N
MW576.49 g/mol
LogP10.26
Rot. Bonds10

About 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene

1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene (PubChem CID 20539009) has the molecular formula C27H27F11O and a molecular weight of 576.49 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene
PubChem CID20539009
Molecular FormulaC27H27F11O
Molecular Weight576.49 g/mol
Exact Mass576.19
IUPAC Name1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H27F11O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)39-27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h9-18H,2-8H2,1H3
InChIKeyBSJTZGKVBUHRKW-UHFFFAOYSA-N
XLogP10.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene (CID 20539009) is 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene is CCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene?
The InChIKey is BSJTZGKVBUHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F11O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)39-27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h9-18H,2-8H2,1H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene?
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene has a molecular weight of 576.49 g/mol, XLogP of 10.26, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene is sourced from PubChem (CID 20539009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).