1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol

C18H14F16O — CID 162347467

IUPAC1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
SMILESCCCc1ccccc1C(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/C18H14F16O/c1-2-5-9-6-3-4-7-10(9)11(35,17(29,30)31)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)18(32,33)34/h3-4,6-7,35H,2,5,8H2,1H3
InChIKeyJZSCCACYMPESIA-UHFFFAOYSA-N
MW550.28 g/mol
LogP7.52
Rot. Bonds9

About 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol

1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol (PubChem CID 162347467) has the molecular formula C18H14F16O and a molecular weight of 550.28 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol.

Molecular Properties

Compound Name1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
PubChem CID162347467
Molecular FormulaC18H14F16O
Molecular Weight550.28 g/mol
Exact Mass550.08
IUPAC Name1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
SMILESCCCc1ccccc1C(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/C18H14F16O/c1-2-5-9-6-3-4-7-10(9)11(35,17(29,30)31)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)18(32,33)34/h3-4,6-7,35H,2,5,8H2,1H3
InChIKeyJZSCCACYMPESIA-UHFFFAOYSA-N
XLogP7.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.28
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol with MolForge

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Related Compounds

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CID 162348309
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol
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2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764751
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
CID 162348113
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
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol
CID 162347393
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
1-propoxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763303
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
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1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol?
The IUPAC name of 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) is 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol.
What is the SMILES notation for 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol?
The canonical SMILES for 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol is CCCc1ccccc1C(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 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol?
The InChIKey is JZSCCACYMPESIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F16O/c1-2-5-9-6-3-4-7-10(9)11(35,17(29,30)31)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)18(32,33)34/h3-4,6-7,35H,2,5,8H2,1H3.
What are the key properties of 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol?
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol has a molecular weight of 550.28 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol is sourced from PubChem (CID 162347467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).