2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride

C15H19FO2 — CID 58708787

IUPAC2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1C(=O)F
InChIInChI=1S/C15H19FO2/c1-9-4-5-13(18-8-9)12-6-10(2)14(15(16)17)11(3)7-12/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyKERJAXGWNJKQCN-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.90
Rot. Bonds2

About 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride

2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride (PubChem CID 58708787) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride.

Molecular Properties

Compound Name2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride
PubChem CID58708787
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1C(=O)F
InChIInChI=1S/C15H19FO2/c1-9-4-5-13(18-8-9)12-6-10(2)14(15(16)17)11(3)7-12/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyKERJAXGWNJKQCN-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride?
The IUPAC name of 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride (CID 58708787) is 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride.
What is the SMILES notation for 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride?
The canonical SMILES for 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride is Cc1cc(C2CCC(C)CO2)cc(C)c1C(=O)F.
What is the InChIKey of 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride?
The InChIKey is KERJAXGWNJKQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2/c1-9-4-5-13(18-8-9)12-6-10(2)14(15(16)17)11(3)7-12/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride?
2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride has a molecular weight of 250.31 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(5-methyloxan-2-yl)benzoyl fluoride is sourced from PubChem (CID 58708787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).