2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol

C16H21F5O3 — CID 151575532

IUPAC2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(c1ccccc1)C(O)(O)O
InChIInChI=1S/C16H21F5O3/c1-2-3-4-8-11-13(17,18)15(20,21)14(19,16(22,23)24)12-9-6-5-7-10-12/h5-7,9-10,22-24H,2-4,8,11H2,1H3
InChIKeyQFJJAMBBKQBPRE-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.72
Rot. Bonds9

About 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol

2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol (PubChem CID 151575532) has the molecular formula C16H21F5O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol.

Molecular Properties

Compound Name2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
PubChem CID151575532
Molecular FormulaC16H21F5O3
Molecular Weight356.33 g/mol
Exact Mass356.14
IUPAC Name2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(c1ccccc1)C(O)(O)O
InChIInChI=1S/C16H21F5O3/c1-2-3-4-8-11-13(17,18)15(20,21)14(19,16(22,23)24)12-9-6-5-7-10-12/h5-7,9-10,22-24H,2-4,8,11H2,1H3
InChIKeyQFJJAMBBKQBPRE-UHFFFAOYSA-N
XLogP3.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene
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2-nonyl-2-phenylpropanedioic acid
CID 70554602
15-phenylnonacosan-15-ylbenzene
CID 141310981
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
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calcium;hydride;2-octyl-2-phenylpropanedioic acid
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CID 174967829

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol?
The IUPAC name of 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol (CID 151575532) is 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol.
What is the SMILES notation for 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol?
The canonical SMILES for 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol is CCCCCCC(F)(F)C(F)(F)C(F)(c1ccccc1)C(O)(O)O.
What is the InChIKey of 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol?
The InChIKey is QFJJAMBBKQBPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O3/c1-2-3-4-8-11-13(17,18)15(20,21)14(19,16(22,23)24)12-9-6-5-7-10-12/h5-7,9-10,22-24H,2-4,8,11H2,1H3.
What are the key properties of 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol?
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol has a molecular weight of 356.33 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol is sourced from PubChem (CID 151575532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).