3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol

C9H7F13O — CID 14007658

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
SMILESCC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-3(2,23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-2H3
InChIKeyMKAFJONADSJASB-UHFFFAOYSA-N
MW378.13 g/mol
LogP4.50
Rot. Bonds5

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol (PubChem CID 14007658) has the molecular formula C9H7F13O and a molecular weight of 378.13 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
PubChem CID14007658
Molecular FormulaC9H7F13O
Molecular Weight378.13 g/mol
Exact Mass378.03
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
SMILESCC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-3(2,23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-2H3
InChIKeyMKAFJONADSJASB-UHFFFAOYSA-N
XLogP4.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.13
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4-nonafluoro-5,5-dimethylhexane
CID 129191399
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 22600357
4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-methyloctan-3-ol
CID 151697911
1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-ol
CID 87401699
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosan-2-ol
CID 139882663
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecan-2-ol
CID 141075159
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-2-methylnonan-2-amine
CID 87970536
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;tetramethylazanium
CID 175157048
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
1,1,1-trifluoro-2,2-dimethylpropane;2,3,3-trimethylbutan-2-ol
CID 167694152

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol (CID 14007658) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol is CC(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol?
The InChIKey is MKAFJONADSJASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O/c1-3(2,23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol has a molecular weight of 378.13 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol is sourced from PubChem (CID 14007658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).