2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane

C12H14F2O — CID 83936230

IUPAC2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane
SMILESCC(CC1OC1C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O/c1-7(5-12-8(2)15-12)9-3-4-10(13)11(14)6-9/h3-4,6-8,12H,5H2,1-2H3
InChIKeyKRLVHESMIBIZJZ-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.25
Rot. Bonds3

About 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane

2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane (PubChem CID 83936230) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane
PubChem CID83936230
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane
SMILESCC(CC1OC1C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O/c1-7(5-12-8(2)15-12)9-3-4-10(13)11(14)6-9/h3-4,6-8,12H,5H2,1-2H3
InChIKeyKRLVHESMIBIZJZ-UHFFFAOYSA-N
XLogP3.25
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.25
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-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane
CID 83926146
2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
CID 83927122
4-(1-bromopropan-2-yl)-1,2-difluorobenzene
CID 66469255
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane
CID 145143575
1,2-difluoro-4-(1-iodopropyl)benzene
CID 70110065
4-(3,4-difluorophenyl)-N-ethylpentan-2-amine
CID 64719429
6-(3,4-difluorophenyl)heptan-3-amine
CID 83936159
2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane
CID 83931297
N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine
CID 115728047
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane?
The IUPAC name of 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane (CID 83936230) is 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane is CC(CC1OC1C)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane?
The InChIKey is KRLVHESMIBIZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-7(5-12-8(2)15-12)9-3-4-10(13)11(14)6-9/h3-4,6-8,12H,5H2,1-2H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane?
2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane has a molecular weight of 212.24 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane is sourced from PubChem (CID 83936230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).