(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone

C12H12F3NO3 — CID 106671798

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)8-3-1-7(2-4-8)11(19)16-5-9(17)10(18)6-16/h1-4,9-10,17-18H,5-6H2
InChIKeyFGKBAFAVOKOGCK-UHFFFAOYSA-N
MW275.23 g/mol
LogP0.88
Rot. Bonds1

About (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 106671798) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID106671798
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)8-3-1-7(2-4-8)11(19)16-5-9(17)10(18)6-16/h1-4,9-10,17-18H,5-6H2
InChIKeyFGKBAFAVOKOGCK-UHFFFAOYSA-N
XLogP0.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 106671798) is (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FGKBAFAVOKOGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)8-3-1-7(2-4-8)11(19)16-5-9(17)10(18)6-16/h1-4,9-10,17-18H,5-6H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 275.23 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 106671798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).