2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol

C19H16F16O — CID 162348309

IUPAC2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
SMILESCCC(C)c1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16F16O/c1-3-9(2)10-6-4-5-7-11(10)12(36,18(30,31)32)8-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)19(33,34)35/h4-7,9,36H,3,8H2,1-2H3
InChIKeyWRIBTSGJQFOHPO-UHFFFAOYSA-N
MW564.30 g/mol
LogP8.08
Rot. Bonds9

About 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol

2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol (PubChem CID 162348309) has the molecular formula C19H16F16O and a molecular weight of 564.30 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol.

Molecular Properties

Compound Name2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
PubChem CID162348309
Molecular FormulaC19H16F16O
Molecular Weight564.30 g/mol
Exact Mass564.09
IUPAC Name2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
SMILESCCC(C)c1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16F16O/c1-3-9(2)10-6-4-5-7-11(10)12(36,18(30,31)32)8-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)19(33,34)35/h4-7,9,36H,3,8H2,1-2H3
InChIKeyWRIBTSGJQFOHPO-UHFFFAOYSA-N
XLogP8.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.30
LogP ≤ 58.08
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

1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
CID 162347467
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol
CID 162347393
2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764751
1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348337
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
1-butan-2-yl-2-(3-methoxypentan-3-yl)benzene
CID 143140387
2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
CID 162348005
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]undecan-2-ol
CID 156764401
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
2-(4-butan-2-yl-2,3-difluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23528254

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
The IUPAC name of 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol (CID 162348309) is 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol.
What is the SMILES notation for 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
The canonical SMILES for 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol is CCC(C)c1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
The InChIKey is WRIBTSGJQFOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F16O/c1-3-9(2)10-6-4-5-7-11(10)12(36,18(30,31)32)8-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)19(33,34)35/h4-7,9,36H,3,8H2,1-2H3.
What are the key properties of 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol has a molecular weight of 564.30 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenyl)-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol is sourced from PubChem (CID 162348309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).