4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol

C12H7F19O — CID 86017153

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol
SMILESOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F19O/c13-4(14,2-1-3-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h32H,1-3H2
InChIKeySTEOKYVBFQEJHA-UHFFFAOYSA-N
MW528.15 g/mol
LogP6.40
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol

4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol (PubChem CID 86017153) has the molecular formula C12H7F19O and a molecular weight of 528.15 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol
PubChem CID86017153
Molecular FormulaC12H7F19O
Molecular Weight528.15 g/mol
Exact Mass528.02
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol
SMILESOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F19O/c13-4(14,2-1-3-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h32H,1-3H2
InChIKeySTEOKYVBFQEJHA-UHFFFAOYSA-N
XLogP6.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.15
LogP ≤ 56.40
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 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol (CID 86017153) is 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol is OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol?
The InChIKey is STEOKYVBFQEJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F19O/c13-4(14,2-1-3-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h32H,1-3H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol?
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol has a molecular weight of 528.15 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-1-ol is sourced from PubChem (CID 86017153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).