1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one

C12H14F2O2 — CID 118813186

IUPAC1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
SMILESCCOc1cc(C(=O)CC)cc(C(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-3-11(15)8-5-9(12(13)14)7-10(6-8)16-4-2/h5-7,12H,3-4H2,1-2H3
InChIKeyIPQWSQWHKQHLMA-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.62
Rot. Bonds5

About 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one

1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one (PubChem CID 118813186) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
PubChem CID118813186
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
SMILESCCOc1cc(C(=O)CC)cc(C(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-3-11(15)8-5-9(12(13)14)7-10(6-8)16-4-2/h5-7,12H,3-4H2,1-2H3
InChIKeyIPQWSQWHKQHLMA-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134622513
1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one
CID 58136949
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
1-(3-fluoro-5-propoxyphenyl)propan-1-one
CID 91655290
3-ethoxy-5-pentan-3-yloxybenzoic acid
CID 21062026
3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
CID 134624807
2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656885
1-(3,5-diethoxyphenyl)-2-methylpropan-1-ol
CID 70065234
1-[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]propan-1-one
CID 174811184
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one (CID 118813186) is 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one is CCOc1cc(C(=O)CC)cc(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
The InChIKey is IPQWSQWHKQHLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-11(15)8-5-9(12(13)14)7-10(6-8)16-4-2/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one?
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one has a molecular weight of 228.24 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one is sourced from PubChem (CID 118813186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).