1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione

C15H19FO2 — CID 58474328

IUPAC1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione
SMILESCC(C)(C)CC(=O)CC(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H19FO2/c1-15(2,3)10-14(18)9-13(17)8-11-5-4-6-12(16)7-11/h4-7H,8-10H2,1-3H3
InChIKeyNULQEONTPVJELX-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.33
Rot. Bonds5

About 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione

1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione (PubChem CID 58474328) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione
PubChem CID58474328
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione
SMILESCC(C)(C)CC(=O)CC(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H19FO2/c1-15(2,3)10-14(18)9-13(17)8-11-5-4-6-12(16)7-11/h4-7H,8-10H2,1-3H3
InChIKeyNULQEONTPVJELX-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 63409516
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[3-(3-fluorophenyl)-2-oxopropyl]carbamic acid
CID 69133239
1-(3-fluorophenyl)-3-methylsulfonylpropan-2-one
CID 62474533
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-fluorophenyl)acetamide
CID 110822279
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
3-(dimethylamino)-1-(3-fluorophenyl)-3-methylpentan-2-one
CID 79062956
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331
N-(2-chloro-4,4-dimethylpentyl)-2-(3-fluorophenyl)acetamide
CID 107157057
1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 39362692

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione?
The IUPAC name of 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione (CID 58474328) is 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione?
The canonical SMILES for 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione is CC(C)(C)CC(=O)CC(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione?
The InChIKey is NULQEONTPVJELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2/c1-15(2,3)10-14(18)9-13(17)8-11-5-4-6-12(16)7-11/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione?
1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione has a molecular weight of 250.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione is sourced from PubChem (CID 58474328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).