1-(2-fluorophenyl)-6-methylheptane-2,4-dione

C14H17FO2 — CID 58474750

IUPAC1-(2-fluorophenyl)-6-methylheptane-2,4-dione
SMILESCC(C)CC(=O)CC(=O)Cc1ccccc1F
InChIInChI=1S/C14H17FO2/c1-10(2)7-12(16)9-13(17)8-11-5-3-4-6-14(11)15/h3-6,10H,7-9H2,1-2H3
InChIKeyKPCLZIVQHDSEGM-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.94
Rot. Bonds6

About 1-(2-fluorophenyl)-6-methylheptane-2,4-dione

1-(2-fluorophenyl)-6-methylheptane-2,4-dione (PubChem CID 58474750) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-methylheptane-2,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-methylheptane-2,4-dione
PubChem CID58474750
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name1-(2-fluorophenyl)-6-methylheptane-2,4-dione
SMILESCC(C)CC(=O)CC(=O)Cc1ccccc1F
InChIInChI=1S/C14H17FO2/c1-10(2)7-12(16)9-13(17)8-11-5-3-4-6-14(11)15/h3-6,10H,7-9H2,1-2H3
InChIKeyKPCLZIVQHDSEGM-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.94
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

1-(2-fluorophenyl)-3-(2-methylpropoxy)propan-2-one
CID 43798706
1-(2-fluorophenyl)-3-(3-methylbutan-2-ylsulfanyl)propan-2-one
CID 107752635
1-(2-fluorophenyl)-3-[methyl(4-methylpentan-2-yl)amino]propan-2-one
CID 54999548
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535
2-(2-fluorophenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799919
N-[(2R)-butan-2-yl]-2-(2-fluorophenyl)acetamide
CID 94102090
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
1-[cyclopropyl(2-methylpropyl)amino]-3-(2-fluorophenyl)propan-2-one
CID 55002178
1-(2-fluorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-2-one
CID 62031287
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-methylheptane-2,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-6-methylheptane-2,4-dione (CID 58474750) is 1-(2-fluorophenyl)-6-methylheptane-2,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-6-methylheptane-2,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-6-methylheptane-2,4-dione is CC(C)CC(=O)CC(=O)Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-6-methylheptane-2,4-dione?
The InChIKey is KPCLZIVQHDSEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-10(2)7-12(16)9-13(17)8-11-5-3-4-6-14(11)15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-6-methylheptane-2,4-dione?
1-(2-fluorophenyl)-6-methylheptane-2,4-dione has a molecular weight of 236.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-methylheptane-2,4-dione is sourced from PubChem (CID 58474750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).