3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol

C15H15F9O2 — CID 156766061

IUPAC3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
SMILESCCCOc1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H15F9O2/c1-2-7-26-10-5-3-9(4-6-10)11(25)8-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,11,25H,2,7-8H2,1H3
InChIKeyNBRDQQRROVPHFV-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.37
Rot. Bonds8

About 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol

3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol (PubChem CID 156766061) has the molecular formula C15H15F9O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
PubChem CID156766061
Molecular FormulaC15H15F9O2
Molecular Weight398.27 g/mol
Exact Mass398.09
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
SMILESCCCOc1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H15F9O2/c1-2-7-26-10-5-3-9(4-6-10)11(25)8-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,11,25H,2,7-8H2,1H3
InChIKeyNBRDQQRROVPHFV-UHFFFAOYSA-N
XLogP5.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
CID 156764773
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156764453
3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
CID 156764220
1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
CID 156765433
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
CID 156764535
1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156765452
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
CID 156763095
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol
CID 115795331
2-(methylamino)-1-(4-propoxyphenyl)ethanol
CID 62772547

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol (CID 156766061) is 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol is CCCOc1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol?
The InChIKey is NBRDQQRROVPHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O2/c1-2-7-26-10-5-3-9(4-6-10)11(25)8-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,11,25H,2,7-8H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol?
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol has a molecular weight of 398.27 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol is sourced from PubChem (CID 156766061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).