1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene

C11H7F9O — CID 15373488

IUPAC1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene
SMILESCOc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H7F9O/c1-21-7-4-2-3-6(5-7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3
InChIKeyJHLMTFZYXXBSEC-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.62
Rot. Bonds4

About 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene

1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene (PubChem CID 15373488) has the molecular formula C11H7F9O and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene
PubChem CID15373488
Molecular FormulaC11H7F9O
Molecular Weight326.16 g/mol
Exact Mass326.04
IUPAC Name1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene
SMILESCOc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H7F9O/c1-21-7-4-2-3-6(5-7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3
InChIKeyJHLMTFZYXXBSEC-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.62
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-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene?
The IUPAC name of 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene (CID 15373488) is 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene.
What is the SMILES notation for 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene?
The canonical SMILES for 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene is COc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene?
The InChIKey is JHLMTFZYXXBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O/c1-21-7-4-2-3-6(5-7)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-5H,1H3.
What are the key properties of 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene?
1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene has a molecular weight of 326.16 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene is sourced from PubChem (CID 15373488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).