(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one

C14H13F3N2O2 — CID 94796321

IUPAC(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
SMILESCn1ccnc1[C@](O)(CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-19-8-7-18-12(19)13(21,14(15,16)17)9-11(20)10-5-3-2-4-6-10/h2-8,21H,9H2,1H3/t13-/m1/s1
InChIKeyPVMGRFMROYVAIT-CYBMUJFWSA-N
MW298.26 g/mol
LogP2.44
Rot. Bonds4

About (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one

(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one (PubChem CID 94796321) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
PubChem CID94796321
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
SMILESCn1ccnc1[C@](O)(CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-19-8-7-18-12(19)13(21,14(15,16)17)9-11(20)10-5-3-2-4-6-10/h2-8,21H,9H2,1H3/t13-/m1/s1
InChIKeyPVMGRFMROYVAIT-CYBMUJFWSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
CID 96839916
benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
CID 51334948
N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 51334843
4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide
CID 55868014
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
CID 94816534
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55535125
4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515908
2-amino-2-phenyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 120588171
3-hydroxy-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]benzamide
CID 110024987

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one?
The IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one (CID 94796321) is (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one is Cn1ccnc1[C@](O)(CC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one?
The InChIKey is PVMGRFMROYVAIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-19-8-7-18-12(19)13(21,14(15,16)17)9-11(20)10-5-3-2-4-6-10/h2-8,21H,9H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one?
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one has a molecular weight of 298.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 94796321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).