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

C19H19F11O — CID 162348155

IUPAC2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
SMILESCCC(C)c1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C19H19F11O/c1-4-10(2)11-6-5-7-12(8-11)13(3,31)9-14(20)15(21,22)17(25,26)19(29,30)18(27,28)16(14,23)24/h5-8,10,31H,4,9H2,1-3H3
InChIKeyUTPCRWHBGIGYTJ-UHFFFAOYSA-N
MW472.34 g/mol
LogP6.70
Rot. Bonds5

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

2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol (PubChem CID 162348155) has the molecular formula C19H19F11O and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
PubChem CID162348155
Molecular FormulaC19H19F11O
Molecular Weight472.34 g/mol
Exact Mass472.13
IUPAC Name2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
SMILESCCC(C)c1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C19H19F11O/c1-4-10(2)11-6-5-7-12(8-11)13(3,31)9-14(20)15(21,22)17(25,26)19(29,30)18(27,28)16(14,23)24/h5-8,10,31H,4,9H2,1-3H3
InChIKeyUTPCRWHBGIGYTJ-UHFFFAOYSA-N
XLogP6.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 56.70
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-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348435
2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348296
2-(3-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23533128
2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348197
CID 23527699
CID 23527699
2-(3-tert-butylphenyl)propyl-dimethylsilane
CID 157076830
1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene
CID 91072044
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
1-(1-iodo-2-methylpropan-2-yl)-3-(1-iodopropan-2-yl)benzene
CID 154931804
2-[3-(2-fluoropropan-2-yl)phenyl]propan-1-amine
CID 84666450
(2S)-2-(3-propan-2-yloxyphenyl)pentan-2-ol
CID 97048457

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The IUPAC name of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol (CID 162348155) is 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol.
What is the SMILES notation for 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The canonical SMILES for 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol is CCC(C)c1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The InChIKey is UTPCRWHBGIGYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F11O/c1-4-10(2)11-6-5-7-12(8-11)13(3,31)9-14(20)15(21,22)17(25,26)19(29,30)18(27,28)16(14,23)24/h5-8,10,31H,4,9H2,1-3H3.
What are the key properties of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol has a molecular weight of 472.34 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol is sourced from PubChem (CID 162348155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).