(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one

C12H10F6N2O — CID 97325512

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one
SMILESCN1CC(=O)N[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6N2O/c1-20-5-9(21)19-10(20)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-4,10H,5H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyNZOIGTBNIDTPLH-JTQLQIEISA-N
MW312.21 g/mol
LogP2.78
Rot. Bonds1

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one (PubChem CID 97325512) has the molecular formula C12H10F6N2O and a molecular weight of 312.21 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one
PubChem CID97325512
Molecular FormulaC12H10F6N2O
Molecular Weight312.21 g/mol
Exact Mass312.07
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one
SMILESCN1CC(=O)N[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6N2O/c1-20-5-9(21)19-10(20)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-4,10H,5H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyNZOIGTBNIDTPLH-JTQLQIEISA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-hydroxyphenyl)-1-methylimidazolidin-4-one
CID 174408760
5-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-2-one
CID 88580189
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 171183721
2-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrrolidine
CID 144649311
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187555
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
(2R,5R)-2-[3,5-bis(trifluoromethyl)phenyl]-5-methyloxolane
CID 102340222
3-[3,5-bis(trifluoromethyl)phenyl]piperidine
CID 45073834
(4S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691968
(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118602022
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one?
The IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one (CID 97325512) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one is CN1CC(=O)N[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one?
The InChIKey is NZOIGTBNIDTPLH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10F6N2O/c1-20-5-9(21)19-10(20)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-4,10H,5H2,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one has a molecular weight of 312.21 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one is sourced from PubChem (CID 97325512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).