1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene

C13H15F5O — CID 156765438

IUPAC1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C13H15F5O/c1-9-5-4-6-10(7-9)11(2,19-3)8-12(14,15)13(16,17)18/h4-7H,8H2,1-3H3
InChIKeyBMNXOQLDCFKBQW-UHFFFAOYSA-N
MW282.25 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene

1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene (PubChem CID 156765438) has the molecular formula C13H15F5O and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
PubChem CID156765438
Molecular FormulaC13H15F5O
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C13H15F5O/c1-9-5-4-6-10(7-9)11(2,19-3)8-12(14,15)13(16,17)18/h4-7H,8H2,1-3H3
InChIKeyBMNXOQLDCFKBQW-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The IUPAC name of 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene (CID 156765438) is 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene.
What is the SMILES notation for 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The canonical SMILES for 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The InChIKey is BMNXOQLDCFKBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O/c1-9-5-4-6-10(7-9)11(2,19-3)8-12(14,15)13(16,17)18/h4-7H,8H2,1-3H3.
What are the key properties of 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene has a molecular weight of 282.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene is sourced from PubChem (CID 156765438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).