2-(4-butoxy-3,5-difluorophenyl)oxirane

C12H14F2O2 — CID 171735695

IUPAC2-(4-butoxy-3,5-difluorophenyl)oxirane
SMILESCCCCOc1c(F)cc(C2CO2)cc1F
InChIInChI=1S/C12H14F2O2/c1-2-3-4-15-12-9(13)5-8(6-10(12)14)11-7-16-11/h5-6,11H,2-4,7H2,1H3
InChIKeyKLPKBSXCJKTXBI-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.21
Rot. Bonds5

About 2-(4-butoxy-3,5-difluorophenyl)oxirane

2-(4-butoxy-3,5-difluorophenyl)oxirane (PubChem CID 171735695) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(4-butoxy-3,5-difluorophenyl)oxirane.

Molecular Properties

Compound Name2-(4-butoxy-3,5-difluorophenyl)oxirane
PubChem CID171735695
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(4-butoxy-3,5-difluorophenyl)oxirane
SMILESCCCCOc1c(F)cc(C2CO2)cc1F
InChIInChI=1S/C12H14F2O2/c1-2-3-4-15-12-9(13)5-8(6-10(12)14)11-7-16-11/h5-6,11H,2-4,7H2,1H3
InChIKeyKLPKBSXCJKTXBI-UHFFFAOYSA-N
XLogP3.21
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane
CID 159550867
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;1,3-difluoro-5-pentyl-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;1,3-difluoro-5-propyl-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;5-ethyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene
CID 157138065
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
CID 130203622
5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
CID 22910611

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3,5-difluorophenyl)oxirane?
The IUPAC name of 2-(4-butoxy-3,5-difluorophenyl)oxirane (CID 171735695) is 2-(4-butoxy-3,5-difluorophenyl)oxirane.
What is the SMILES notation for 2-(4-butoxy-3,5-difluorophenyl)oxirane?
The canonical SMILES for 2-(4-butoxy-3,5-difluorophenyl)oxirane is CCCCOc1c(F)cc(C2CO2)cc1F.
What is the InChIKey of 2-(4-butoxy-3,5-difluorophenyl)oxirane?
The InChIKey is KLPKBSXCJKTXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-3-4-15-12-9(13)5-8(6-10(12)14)11-7-16-11/h5-6,11H,2-4,7H2,1H3.
What are the key properties of 2-(4-butoxy-3,5-difluorophenyl)oxirane?
2-(4-butoxy-3,5-difluorophenyl)oxirane has a molecular weight of 228.24 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3,5-difluorophenyl)oxirane is sourced from PubChem (CID 171735695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).