(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol

C12H13F3N2O3 — CID 11380715

IUPAC(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)11(18)10-2-1-7-16(10)8-3-5-9(6-4-8)17(19)20/h3-6,10-11,18H,1-2,7H2/t10-,11-/m0/s1
InChIKeyJJFUIIQUKRRFAS-QWRGUYRKSA-N
MW290.24 g/mol
LogP2.49
Rot. Bonds3

About (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol

(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol (PubChem CID 11380715) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol
PubChem CID11380715
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)11(18)10-2-1-7-16(10)8-3-5-9(6-4-8)17(19)20/h3-6,10-11,18H,1-2,7H2/t10-,11-/m0/s1
InChIKeyJJFUIIQUKRRFAS-QWRGUYRKSA-N
XLogP2.49
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483294
2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
CID 158159380
(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
CID 58033202
(2R)-N-cyclopropyl-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 68685984
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 91262224
(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 99836291
6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587850
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol (CID 11380715) is (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol is O=[N+]([O-])c1ccc(N2CCC[C@H]2[C@H](O)C(F)(F)F)cc1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol?
The InChIKey is JJFUIIQUKRRFAS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)11(18)10-2-1-7-16(10)8-3-5-9(6-4-8)17(19)20/h3-6,10-11,18H,1-2,7H2/t10-,11-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol?
(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol has a molecular weight of 290.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 11380715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).