5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one

C24H38FNO3 — CID 172617440

IUPAC5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one
SMILESCCC(=O)C(CCC(C)=O)Nc1ccc(C)c(F)c1.CCCC(=O)CCC(C)C
InChIInChI=1S/C15H20FNO2.C9H18O/c1-4-15(19)14(8-6-11(3)18)17-12-7-5-10(2)13(16)9-12;1-4-5-9(10)7-6-8(2)3/h5,7,9,14,17H,4,6,8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyKDFGYFDGVVCHNE-UHFFFAOYSA-N
MW407.57 g/mol
LogP6.05
Rot. Bonds12

About 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one

5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one (PubChem CID 172617440) has the molecular formula C24H38FNO3 and a molecular weight of 407.57 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one
PubChem CID172617440
Molecular FormulaC24H38FNO3
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Name5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one
SMILESCCC(=O)C(CCC(C)=O)Nc1ccc(C)c(F)c1.CCCC(=O)CCC(C)C
InChIInChI=1S/C15H20FNO2.C9H18O/c1-4-15(19)14(8-6-11(3)18)17-12-7-5-10(2)13(16)9-12;1-4-5-9(10)7-6-8(2)3/h5,7,9,14,17H,4,6,8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyKDFGYFDGVVCHNE-UHFFFAOYSA-N
XLogP6.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one?
The IUPAC name of 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one (CID 172617440) is 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one.
What is the SMILES notation for 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one?
The canonical SMILES for 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one is CCC(=O)C(CCC(C)=O)Nc1ccc(C)c(F)c1.CCCC(=O)CCC(C)C.
What is the InChIKey of 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one?
The InChIKey is KDFGYFDGVVCHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2.C9H18O/c1-4-15(19)14(8-6-11(3)18)17-12-7-5-10(2)13(16)9-12;1-4-5-9(10)7-6-8(2)3/h5,7,9,14,17H,4,6,8H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one?
5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one has a molecular weight of 407.57 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylanilino)octane-2,6-dione;7-methyloctan-4-one is sourced from PubChem (CID 172617440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).