4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol

C14H7F23O — CID 54278235

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol
SMILESCC(O)CC(F)(F)C(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)C(F)(F)F
InChIInChI=1S/C14H7F23O/c1-3(38)2-4(15,16)6(18,19)9(24,25)11(28,29)12(30,31)10(26,27)7(20,21)5(17,13(32,33)34)8(22,23)14(35,36)37/h3,38H,2H2,1H3
InChIKeyMOCHRYLJZYLZPG-UHFFFAOYSA-N
MW628.16 g/mol
LogP7.67
Rot. Bonds10

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol (PubChem CID 54278235) has the molecular formula C14H7F23O and a molecular weight of 628.16 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol
PubChem CID54278235
Molecular FormulaC14H7F23O
Molecular Weight628.16 g/mol
Exact Mass628.01
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol
SMILESCC(O)CC(F)(F)C(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)C(F)(F)F
InChIInChI=1S/C14H7F23O/c1-3(38)2-4(15,16)6(18,19)9(24,25)11(28,29)12(30,31)10(26,27)7(20,21)5(17,13(32,33)34)8(22,23)14(35,36)37/h3,38H,2H2,1H3
InChIKeyMOCHRYLJZYLZPG-UHFFFAOYSA-N
XLogP7.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.16
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379
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-nonatriacontafluoro-21-methyldocosane
CID 58527537
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-3-iodododecan-2-ol
CID 134975406
(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
CID 97290812
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyldecane
CID 58901254
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propan-2-ol
CID 14693074
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octan-1-ol
CID 139794551
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane;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-hentriacontafluoro-17-methyloctadecane;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-heptacosafluoro-15-methylhexadecane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-methylundecane;1,1,1,2,2,3,3-heptafluoro-5-methylhexane;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-nonacosafluoro-16-methylheptadecane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-11-methyldodecane;1,1,1,2,2,3,3,4,4-nonafluoro-6-methylheptane;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-pentacosafluoro-14-methylpentadecane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-methyldecane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-tricosafluorotridecane;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylnonane;1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-methyloctane
CID 157372660
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-2-methylidene-10-(trifluoromethyl)undecanoic acid;5,5,6,6,7,8,8,8-octafluoro-4-hydroxy-4-methyl-2-methylidene-7-(trifluoromethyl)octanoic acid
CID 159267325
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
CID 170053475

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol (CID 54278235) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol is CC(O)CC(F)(F)C(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)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol?
The InChIKey is MOCHRYLJZYLZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F23O/c1-3(38)2-4(15,16)6(18,19)9(24,25)11(28,29)12(30,31)10(26,27)7(20,21)5(17,13(32,33)34)8(22,23)14(35,36)37/h3,38H,2H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol has a molecular weight of 628.16 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol is sourced from PubChem (CID 54278235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).