2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol

C7H3F13O — CID 12772019

IUPAC2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol
SMILESOCC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H3F13O/c8-2(9,1-21)4(10,11)3(5(12,13)14,6(15,16)17)7(18,19)20/h21H,1H2
InChIKeyNZBSIVNICBDETJ-UHFFFAOYSA-N
MW350.07 g/mol
LogP3.92
Rot. Bonds3

About 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol

2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol (PubChem CID 12772019) has the molecular formula C7H3F13O and a molecular weight of 350.07 g/mol. Its IUPAC name is 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol.

Molecular Properties

Compound Name2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol
PubChem CID12772019
Molecular FormulaC7H3F13O
Molecular Weight350.07 g/mol
Exact Mass350.00
IUPAC Name2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol
SMILESOCC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H3F13O/c8-2(9,1-21)4(10,11)3(5(12,13)14,6(15,16)17)7(18,19)20/h21H,1H2
InChIKeyNZBSIVNICBDETJ-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.07
LogP ≤ 53.92
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 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol?
The IUPAC name of 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol (CID 12772019) is 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol.
What is the SMILES notation for 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol?
The canonical SMILES for 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol is OCC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol?
The InChIKey is NZBSIVNICBDETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F13O/c8-2(9,1-21)4(10,11)3(5(12,13)14,6(15,16)17)7(18,19)20/h21H,1H2.
What are the key properties of 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol?
2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol has a molecular weight of 350.07 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,5-heptafluoro-4,4-bis(trifluoromethyl)pentan-1-ol is sourced from PubChem (CID 12772019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).