1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol

C8HF17O — CID 87139997

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol
SMILESOC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF17O/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,26)8(23,24)25/h26H
InChIKeyGPAMBYNRXCUNML-UHFFFAOYSA-N
MW436.06 g/mol
LogP4.95
Rot. Bonds5

About 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol (PubChem CID 87139997) has the molecular formula C8HF17O and a molecular weight of 436.06 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol
PubChem CID87139997
Molecular FormulaC8HF17O
Molecular Weight436.06 g/mol
Exact Mass435.98
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol
SMILESOC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF17O/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,26)8(23,24)25/h26H
InChIKeyGPAMBYNRXCUNML-UHFFFAOYSA-N
XLogP4.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.06
LogP ≤ 54.95
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 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol (CID 87139997) is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol is OC(F)(C(F)(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 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol?
The InChIKey is GPAMBYNRXCUNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,26)8(23,24)25/h26H.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol?
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol has a molecular weight of 436.06 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ol is sourced from PubChem (CID 87139997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).