4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile

C22H20F5NO — CID 88596812

IUPAC4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile
SMILESCC1(c2ccc(-c3ccc(O)cc3)cc2)CCC(C#N)(C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C22H20F5NO/c1-19(10-12-20(14-28,13-11-19)21(23,24)22(25,26)27)17-6-2-15(3-7-17)16-4-8-18(29)9-5-16/h2-9,29H,10-13H2,1H3
InChIKeyVZXUKAZAFPGKHJ-UHFFFAOYSA-N
MW409.40 g/mol
LogP6.60
Rot. Bonds3

About 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile

4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile (PubChem CID 88596812) has the molecular formula C22H20F5NO and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile
PubChem CID88596812
Molecular FormulaC22H20F5NO
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile
SMILESCC1(c2ccc(-c3ccc(O)cc3)cc2)CCC(C#N)(C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C22H20F5NO/c1-19(10-12-20(14-28,13-11-19)21(23,24)22(25,26)27)17-6-2-15(3-7-17)16-4-8-18(29)9-5-16/h2-9,29H,10-13H2,1H3
InChIKeyVZXUKAZAFPGKHJ-UHFFFAOYSA-N
XLogP6.60
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile (CID 88596812) is 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile is CC1(c2ccc(-c3ccc(O)cc3)cc2)CCC(C#N)(C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile?
The InChIKey is VZXUKAZAFPGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5NO/c1-19(10-12-20(14-28,13-11-19)21(23,24)22(25,26)27)17-6-2-15(3-7-17)16-4-8-18(29)9-5-16/h2-9,29H,10-13H2,1H3.
What are the key properties of 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile?
4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile has a molecular weight of 409.40 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)phenyl]-4-methyl-1-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 88596812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).