4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C13H14F3N3O2 — CID 162516191

IUPAC4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)NC(O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1O
InChIInChI=1S/C13H14F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5,10-11,18,20-21H,1-2H3
InChIKeyHSIBRWRJXBYHGO-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.36
Rot. Bonds1

About 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 162516191) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID162516191
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)NC(O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1O
InChIInChI=1S/C13H14F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5,10-11,18,20-21H,1-2H3
InChIKeyHSIBRWRJXBYHGO-UHFFFAOYSA-N
XLogP1.36
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 141297938
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 143332680
4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 67504623
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 162516191) is 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(C)NC(O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1O.
What is the InChIKey of 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is HSIBRWRJXBYHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5,10-11,18,20-21H,1-2H3.
What are the key properties of 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 301.27 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162516191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).