1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone

C10H9F3O2 — CID 131616126

IUPAC1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(F)c(OC(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-5-3-7(6(2)14)4-8(9(5)11)15-10(12)13/h3-4,10H,1-2H3
InChIKeyCOUKTJZYGNHCFH-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.94
Rot. Bonds3

About 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone

1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone (PubChem CID 131616126) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
PubChem CID131616126
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(F)c(OC(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-5-3-7(6(2)14)4-8(9(5)11)15-10(12)13/h3-4,10H,1-2H3
InChIKeyCOUKTJZYGNHCFH-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
CID 171032070
1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
1-[3-(difluoromethoxy)-5-ethyl-4-methylphenyl]ethanone
CID 171031742
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
[3-(difluoromethoxy)phenyl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65299025
1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 171032155
1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone
CID 19967840
1-[3-(difluoromethoxy)-4-iodo-5-nitrophenyl]ethanone
CID 171032183
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone?
The IUPAC name of 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone (CID 131616126) is 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone is CC(=O)c1cc(C)c(F)c(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone?
The InChIKey is COUKTJZYGNHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-5-3-7(6(2)14)4-8(9(5)11)15-10(12)13/h3-4,10H,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone?
1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone has a molecular weight of 218.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone is sourced from PubChem (CID 131616126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).