4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol

C21H24F5OP — CID 89214517

IUPAC4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol
SMILESCCC(C)(Pc1c(F)c(F)c(F)c(F)c1F)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C21H24F5OP/c1-7-21(6,12-9-11(20(3,4)5)8-10(2)18(12)27)28-19-16(25)14(23)13(22)15(24)17(19)26/h8-9,27-28H,7H2,1-6H3
InChIKeyUNKSRNUSFMIAEA-UHFFFAOYSA-N
MW418.39 g/mol
LogP6.32
Rot. Bonds4

About 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol

4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol (PubChem CID 89214517) has the molecular formula C21H24F5OP and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol
PubChem CID89214517
Molecular FormulaC21H24F5OP
Molecular Weight418.39 g/mol
Exact Mass418.15
IUPAC Name4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol
SMILESCCC(C)(Pc1c(F)c(F)c(F)c(F)c1F)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C21H24F5OP/c1-7-21(6,12-9-11(20(3,4)5)8-10(2)18(12)27)28-19-16(25)14(23)13(22)15(24)17(19)26/h8-9,27-28H,7H2,1-6H3
InChIKeyUNKSRNUSFMIAEA-UHFFFAOYSA-N
XLogP6.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-fluoro-6-methylphenyl)phosphanylbutan-2-yl]-4,6-dimethylphenol
CID 71040213
2-(2-methoxy-3-methylphenyl)butan-2-yl-(2,3,4,5,6-pentafluorophenyl)phosphane
CID 89214616
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
4-tert-butyl-2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)phenol
CID 126701429
4-tert-butyl-2-[(2R)-2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 70807329
2-[2-[2-[[benzyl(methyl)amino]methyl]-6-methylphenyl]phosphanylbutan-2-yl]-4,6-ditert-butylphenol
CID 89214353
4-tert-butyl-2-[2-[2-[di(propan-2-yl)amino]-6-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 71191515
2,4-dimethyl-6-[2-[2-(methylaminomethyl)phenyl]phosphanylbutan-2-yl]phenol
CID 71039961
2,4-ditert-butyl-6-methylphenol;ethane;ethoxyphosphane;propane
CID 142081477
4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214508
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol;methane;2-methylbutane
CID 158537359
4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88968987

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol (CID 89214517) is 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol is CCC(C)(Pc1c(F)c(F)c(F)c(F)c1F)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol?
The InChIKey is UNKSRNUSFMIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5OP/c1-7-21(6,12-9-11(20(3,4)5)8-10(2)18(12)27)28-19-16(25)14(23)13(22)15(24)17(19)26/h8-9,27-28H,7H2,1-6H3.
What are the key properties of 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol?
4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol has a molecular weight of 418.39 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6-[2-(2,3,4,5,6-pentafluorophenyl)phosphanylbutan-2-yl]phenol is sourced from PubChem (CID 89214517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).