2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane

C14H19FO — CID 83925797

IUPAC2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1ccc(C)cc1F
InChIInChI=1S/C14H19FO/c1-4-11(8-14-10(3)16-14)12-6-5-9(2)7-13(12)15/h5-7,10-11,14H,4,8H2,1-3H3
InChIKeyUQPDNCCUYYFIIX-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane

2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane (PubChem CID 83925797) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
PubChem CID83925797
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1ccc(C)cc1F
InChIInChI=1S/C14H19FO/c1-4-11(8-14-10(3)16-14)12-6-5-9(2)7-13(12)15/h5-7,10-11,14H,4,8H2,1-3H3
InChIKeyUQPDNCCUYYFIIX-UHFFFAOYSA-N
XLogP3.81
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
CID 83936677
2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
CID 83931680
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
2-[2-(2,5-dimethylphenyl)propyl]-3-methyloxirane
CID 83928171
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane
CID 83927242
3-ethyl-1-(2-fluoro-4-methylphenyl)pentan-1-amine
CID 105028201
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
CID 130683149
(2-fluoro-4-methylphenyl)methanediol
CID 129136979
4-fluoro-3-pentan-3-ylbenzenethiol
CID 143472032
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
2-fluoro-1-[(Z)-hept-4-en-2-yl]-4-methylbenzene
CID 83925790

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane (CID 83925797) is 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane is CCC(CC1OC1C)c1ccc(C)cc1F.
What is the InChIKey of 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane?
The InChIKey is UQPDNCCUYYFIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-4-11(8-14-10(3)16-14)12-6-5-9(2)7-13(12)15/h5-7,10-11,14H,4,8H2,1-3H3.
What are the key properties of 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane?
2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane has a molecular weight of 222.30 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83925797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).