3-fluoro-1-phenyloctan-2-one

C14H19FO — CID 14645308

IUPAC3-fluoro-1-phenyloctan-2-one
SMILESCCCCCC(F)C(=O)Cc1ccccc1
InChIInChI=1S/C14H19FO/c1-2-3-5-10-13(15)14(16)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3
InChIKeyBFXRUNFPKZCYMY-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.72
Rot. Bonds7

About 3-fluoro-1-phenyloctan-2-one

3-fluoro-1-phenyloctan-2-one (PubChem CID 14645308) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 3-fluoro-1-phenyloctan-2-one.

Molecular Properties

Compound Name3-fluoro-1-phenyloctan-2-one
PubChem CID14645308
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name3-fluoro-1-phenyloctan-2-one
SMILESCCCCCC(F)C(=O)Cc1ccccc1
InChIInChI=1S/C14H19FO/c1-2-3-5-10-13(15)14(16)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3
InChIKeyBFXRUNFPKZCYMY-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-1-phenyloctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nonyl-1-phenylpentane-2,4-dione
CID 70400980
3-fluoro-4-hydroxy-1-phenylbutan-2-one
CID 141355894
3-iodo-1-phenylhexan-2-one
CID 10990286
2-fluoro-1-phenylhexan-1-one
CID 165359070
2-decyldodecyl 2-phenylacetate
CID 129279320
2-heptylundecyl 2-phenylacetate
CID 129279288
2-pentyl-1-phenylheptan-1-one
CID 67882345
1-phenylheptadecan-2-one
CID 12920609
2-phenyl-N-[1-[(2-phenylacetyl)amino]pentyl]acetamide
CID 71451972
2-benzyldodecanoic acid
CID 14250629
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-phenyloctan-2-one?
The IUPAC name of 3-fluoro-1-phenyloctan-2-one (CID 14645308) is 3-fluoro-1-phenyloctan-2-one.
What is the SMILES notation for 3-fluoro-1-phenyloctan-2-one?
The canonical SMILES for 3-fluoro-1-phenyloctan-2-one is CCCCCC(F)C(=O)Cc1ccccc1.
What is the InChIKey of 3-fluoro-1-phenyloctan-2-one?
The InChIKey is BFXRUNFPKZCYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-2-3-5-10-13(15)14(16)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3.
What are the key properties of 3-fluoro-1-phenyloctan-2-one?
3-fluoro-1-phenyloctan-2-one has a molecular weight of 222.30 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-phenyloctan-2-one is sourced from PubChem (CID 14645308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).