1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone

C19H21F2NO2 — CID 75402139

IUPAC1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CNc2ccccc2OC(F)F)c1C
InChIInChI=1S/C19H21F2NO2/c1-11-9-12(2)18(14(4)23)13(3)15(11)10-22-16-7-5-6-8-17(16)24-19(20)21/h5-9,19,22H,10H2,1-4H3
InChIKeySMJXRCOZWJRGFR-UHFFFAOYSA-N
MW333.38 g/mol
LogP5.03
Rot. Bonds6

About 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 75402139) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID75402139
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Name1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CNc2ccccc2OC(F)F)c1C
InChIInChI=1S/C19H21F2NO2/c1-11-9-12(2)18(14(4)23)13(3)15(11)10-22-16-7-5-6-8-17(16)24-19(20)21/h5-9,19,22H,10H2,1-4H3
InChIKeySMJXRCOZWJRGFR-UHFFFAOYSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
CID 47013483
N-[(3,5-dichlorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 60788909
4-[[2-(difluoromethoxy)anilino]methyl]phenol
CID 28623945
2-(difluoromethoxy)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 28623990
4-[[2-(difluoromethoxy)anilino]methyl]-2,6-difluorophenol
CID 79881310
N-(2,2-difluoroethyl)-2-(difluoromethoxy)aniline
CID 60922273
2-(difluoromethoxy)-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81311383
5-[[2-(difluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104608047
N-[2-(difluoromethoxy)phenyl]-2-(4-methoxy-2-methylanilino)acetamide
CID 51108580
2-(4-bromo-3-methylanilino)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 9099494
2-(difluoromethoxy)-N-[[3-(difluoromethyl)phenyl]methyl]aniline
CID 115526003
2-(difluoromethoxy)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 82888104

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone (CID 75402139) is 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CNc2ccccc2OC(F)F)c1C.
What is the InChIKey of 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is SMJXRCOZWJRGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2/c1-11-9-12(2)18(14(4)23)13(3)15(11)10-22-16-7-5-6-8-17(16)24-19(20)21/h5-9,19,22H,10H2,1-4H3.
What are the key properties of 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 333.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 75402139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).