3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol

C9H5F15O — CID 13081654

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol
SMILESCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O/c1-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2,25H,1H3
InChIKeyLWKNIRKCYPKSGM-UHFFFAOYSA-N
MW414.11 g/mol
LogP4.74
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol

3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol (PubChem CID 13081654) has the molecular formula C9H5F15O and a molecular weight of 414.11 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol
PubChem CID13081654
Molecular FormulaC9H5F15O
Molecular Weight414.11 g/mol
Exact Mass414.01
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol
SMILESCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O/c1-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2,25H,1H3
InChIKeyLWKNIRKCYPKSGM-UHFFFAOYSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.11
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol (CID 13081654) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol is CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol?
The InChIKey is LWKNIRKCYPKSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F15O/c1-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2,25H,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol has a molecular weight of 414.11 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol is sourced from PubChem (CID 13081654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).