2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol

C16H13F11O — CID 162347646

IUPAC2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
SMILESCc1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C16H13F11O/c1-8-3-5-9(6-4-8)10(2,28)7-11(17)12(18,19)14(22,23)16(26,27)15(24,25)13(11,20)21/h3-6,28H,7H2,1-2H3
InChIKeyTYIIMFGLUYFINM-UHFFFAOYSA-N
MW430.26 g/mol
LogP5.49
Rot. Bonds3

About 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol

2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol (PubChem CID 162347646) has the molecular formula C16H13F11O and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
PubChem CID162347646
Molecular FormulaC16H13F11O
Molecular Weight430.26 g/mol
Exact Mass430.08
IUPAC Name2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
SMILESCc1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C16H13F11O/c1-8-3-5-9(6-4-8)10(2,28)7-11(17)12(18,19)14(22,23)16(26,27)15(24,25)13(11,20)21/h3-6,28H,7H2,1-2H3
InChIKeyTYIIMFGLUYFINM-UHFFFAOYSA-N
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347258
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348435
4,4,4-trifluoro-2-(4-methylphenyl)butan-2-ol
CID 102471163
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348197
(2R)-3-methyl-2-(4-methylphenyl)butan-2-ol
CID 93299009
2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348296
1-(3,5-difluorophenyl)-2-(4-methylphenyl)propan-2-ol
CID 105402436
1-[3,4-dimethyl-4-(4-methylphenyl)hexan-3-yl]-4-methylbenzene
CID 22277896
1-tert-butyl-4-methylbenzene
CID 163486601

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The IUPAC name of 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol (CID 162347646) is 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol.
What is the SMILES notation for 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The canonical SMILES for 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol is Cc1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The InChIKey is TYIIMFGLUYFINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F11O/c1-8-3-5-9(6-4-8)10(2,28)7-11(17)12(18,19)14(22,23)16(26,27)15(24,25)13(11,20)21/h3-6,28H,7H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol has a molecular weight of 430.26 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol is sourced from PubChem (CID 162347646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).