1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone

C22H28FNO — CID 34811803

IUPAC1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN[C@H](c2ccc(F)cc2)C(C)C)c1C
InChIInChI=1S/C22H28FNO/c1-13(2)22(18-7-9-19(23)10-8-18)24-12-20-14(3)11-15(4)21(16(20)5)17(6)25/h7-11,13,22,24H,12H2,1-6H3/t22-/m0/s1
InChIKeyZNKQJWGTRKMOPH-QFIPXVFZSA-N
MW341.47 g/mol
LogP5.44
Rot. Bonds6

About 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 34811803) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID34811803
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN[C@H](c2ccc(F)cc2)C(C)C)c1C
InChIInChI=1S/C22H28FNO/c1-13(2)22(18-7-9-19(23)10-8-18)24-12-20-14(3)11-15(4)21(16(20)5)17(6)25/h7-11,13,22,24H,12H2,1-6H3/t22-/m0/s1
InChIKeyZNKQJWGTRKMOPH-QFIPXVFZSA-N
XLogP5.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 43225746
N-(4-acetamidophenyl)-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9133555
1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 75402139
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
CID 43685473
N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-(3-methylphenyl)acetamide
CID 9133292
N-benzyl-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9133243
1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 31300034
N-[2-(ethylamino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9134101
2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9133481
N-(2,6-diethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9133408

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone (CID 34811803) is 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CN[C@H](c2ccc(F)cc2)C(C)C)c1C.
What is the InChIKey of 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is ZNKQJWGTRKMOPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28FNO/c1-13(2)22(18-7-9-19(23)10-8-18)24-12-20-14(3)11-15(4)21(16(20)5)17(6)25/h7-11,13,22,24H,12H2,1-6H3/t22-/m0/s1.
What are the key properties of 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 341.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 34811803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).