(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one

C12H17F3N2O2 — CID 40939652

IUPAC(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one
SMILESCCCCn1ccnc1[C@](O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-3-4-6-17-7-5-16-10(17)11(19,8-9(2)18)12(13,14)15/h5,7,19H,3-4,6,8H2,1-2H3/t11-/m1/s1
InChIKeyMHBCMPVNILYZTE-LLVKDONJSA-N
MW278.27 g/mol
LogP2.41
Rot. Bonds6

About (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one

(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one (PubChem CID 40939652) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one.

Molecular Properties

Compound Name(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one
PubChem CID40939652
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one
SMILESCCCCn1ccnc1[C@](O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-3-4-6-17-7-5-16-10(17)11(19,8-9(2)18)12(13,14)15/h5,7,19H,3-4,6,8H2,1-2H3/t11-/m1/s1
InChIKeyMHBCMPVNILYZTE-LLVKDONJSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
CID 42948586
3-(1-Butylimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 16365596
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 24250530
Methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 42887713
4,4,4-Trifluoro-3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 178337121
3-(1-Pentylimidazol-2-yl)pentan-3-ol
CID 102490460
5,5,5-Trifluoro-4-hydroxy-4-(1-prop-2-enylimidazol-2-yl)pentan-2-one
CID 17552727
1-(4-Acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 47020023
1,1,1-Trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol
CID 166799319
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
CID 8009167
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid
CID 8009168

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
The IUPAC name of (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one (CID 40939652) is (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one.
What is the SMILES notation for (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
The canonical SMILES for (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one is CCCCn1ccnc1[C@](O)(CC(C)=O)C(F)(F)F.
What is the InChIKey of (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
The InChIKey is MHBCMPVNILYZTE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-3-4-6-17-7-5-16-10(17)11(19,8-9(2)18)12(13,14)15/h5,7,19H,3-4,6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one?
(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one has a molecular weight of 278.27 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one is sourced from PubChem (CID 40939652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).