fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene

C24H28F7NO3 — CID 143517465

IUPACfluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(O)C(=O)N1CCCC1C.COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccccc1
InChIInChI=1S/C10H8F6O.C8H15NO2.C6H5F/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-6-4-3-5-9(6)8(11)7(2)10;7-6-4-2-1-3-5-6/h2-4H,5H2,1H3;6-7,10H,3-5H2,1-2H3;1-5H
InChIKeyVJDXBWSNWWCHAF-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.07
Rot. Bonds3

About fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene

fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143517465) has the molecular formula C24H28F7NO3 and a molecular weight of 511.48 g/mol. Its IUPAC name is fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Namefluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143517465
Molecular FormulaC24H28F7NO3
Molecular Weight511.48 g/mol
Exact Mass511.20
IUPAC Namefluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(O)C(=O)N1CCCC1C.COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccccc1
InChIInChI=1S/C10H8F6O.C8H15NO2.C6H5F/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-6-4-3-5-9(6)8(11)7(2)10;7-6-4-2-1-3-5-6/h2-4H,5H2,1H3;6-7,10H,3-5H2,1-2H3;1-5H
InChIKeyVJDXBWSNWWCHAF-UHFFFAOYSA-N
XLogP6.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
CID 143897284
benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95383411
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95382868
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 19379348
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 141274805
1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 112768938
1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805912

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene (CID 143517465) is fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene is CC(O)C(=O)N1CCCC1C.COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccccc1.
What is the InChIKey of fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is VJDXBWSNWWCHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O.C8H15NO2.C6H5F/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-6-4-3-5-9(6)8(11)7(2)10;7-6-4-2-1-3-5-6/h2-4H,5H2,1H3;6-7,10H,3-5H2,1-2H3;1-5H.
What are the key properties of fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 511.48 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;2-hydroxy-1-(2-methylpyrrolidin-1-yl)propan-1-one;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143517465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).