3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol

C10H6F16O — CID 172565081

IUPAC3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol
SMILESOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F16O/c11-4(12,1-2-27)8(21,22)10(25,26)9(23,24)5(13,14)3(6(15,16)17)7(18,19)20/h3,27H,1-2H2
InChIKeyQWAVRYRNZREHDZ-UHFFFAOYSA-N
MW446.13 g/mol
LogP5.29
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol

3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol (PubChem CID 172565081) has the molecular formula C10H6F16O and a molecular weight of 446.13 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol
PubChem CID172565081
Molecular FormulaC10H6F16O
Molecular Weight446.13 g/mol
Exact Mass446.02
IUPAC Name3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol
SMILESOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F16O/c11-4(12,1-2-27)8(21,22)10(25,26)9(23,24)5(13,14)3(6(15,16)17)7(18,19)20/h3,27H,1-2H2
InChIKeyQWAVRYRNZREHDZ-UHFFFAOYSA-N
XLogP5.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.13
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8-undecafluorodecane-1,10-diol
CID 19768115
3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononan-1-ol
CID 159243232
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012
3,3,4,4,5,5,6,6-octafluoro-8-sulfanyloctan-1-ol
CID 87063801
2,2,3,3,4,4-hexafluorohexane-1,6-diol
CID 176905212
(E)-3,3,4,4,5,5,6,6,7,7-decafluorododec-10-en-1-ol
CID 121403461
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
CID 139989478
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctan-1-ol
CID 2776291
3,3,4,4,5,5,6,6,7,7,8,11,12,12,13,13,14,14,15,15,16,16,16-tricosafluorohexadeca-8,10-dien-1-ol
CID 140934909
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
CID 90696094
4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol
CID 121403329
3,3-difluoro-4,4-dimethylpentan-1-ol
CID 105429698

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol (CID 172565081) is 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol is OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol?
The InChIKey is QWAVRYRNZREHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F16O/c11-4(12,1-2-27)8(21,22)10(25,26)9(23,24)5(13,14)3(6(15,16)17)7(18,19)20/h3,27H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol?
3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol has a molecular weight of 446.13 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol is sourced from PubChem (CID 172565081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).