1,1,1-trifluoro-20,20-dimethylhenicosane

C23H45F3 — CID 152547440

IUPAC1,1,1-trifluoro-20,20-dimethylhenicosane
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C23H45F3/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23(24,25)26/h4-21H2,1-3H3
InChIKeyYMTVXFAWKRWSPM-UHFFFAOYSA-N
MW378.61 g/mol
LogP9.62
Rot. Bonds17

About 1,1,1-trifluoro-20,20-dimethylhenicosane

1,1,1-trifluoro-20,20-dimethylhenicosane (PubChem CID 152547440) has the molecular formula C23H45F3 and a molecular weight of 378.61 g/mol. Its IUPAC name is 1,1,1-trifluoro-20,20-dimethylhenicosane.

Molecular Properties

Compound Name1,1,1-trifluoro-20,20-dimethylhenicosane
PubChem CID152547440
Molecular FormulaC23H45F3
Molecular Weight378.61 g/mol
Exact Mass378.35
IUPAC Name1,1,1-trifluoro-20,20-dimethylhenicosane
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C23H45F3/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23(24,25)26/h4-21H2,1-3H3
InChIKeyYMTVXFAWKRWSPM-UHFFFAOYSA-N
XLogP9.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-20,20-dimethylhenicosane?
The IUPAC name of 1,1,1-trifluoro-20,20-dimethylhenicosane (CID 152547440) is 1,1,1-trifluoro-20,20-dimethylhenicosane.
What is the SMILES notation for 1,1,1-trifluoro-20,20-dimethylhenicosane?
The canonical SMILES for 1,1,1-trifluoro-20,20-dimethylhenicosane is CC(C)(C)CCCCCCCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-20,20-dimethylhenicosane?
The InChIKey is YMTVXFAWKRWSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45F3/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23(24,25)26/h4-21H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-20,20-dimethylhenicosane?
1,1,1-trifluoro-20,20-dimethylhenicosane has a molecular weight of 378.61 g/mol, XLogP of 9.62, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-20,20-dimethylhenicosane is sourced from PubChem (CID 152547440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).