2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine

C11H11F3N2O2 — CID 174707751

IUPAC2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(C2NCCC2C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-6-15-10(9)7-1-3-8(4-2-7)16(17)18/h1-4,9-10,15H,5-6H2
InChIKeyIOKNUDFHWMTRTM-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.81
Rot. Bonds2

About 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine

2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine (PubChem CID 174707751) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
PubChem CID174707751
Molecular FormulaC11H11F3N2O2
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(C2NCCC2C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-6-15-10(9)7-1-3-8(4-2-7)16(17)18/h1-4,9-10,15H,5-6H2
InChIKeyIOKNUDFHWMTRTM-UHFFFAOYSA-N
XLogP2.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
CID 127045848
(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7431201
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
(2S)-2-(4-fluoro-3-nitrophenyl)azetidine
CID 55278282
(2S)-2-(2-fluoro-5-nitrophenyl)azetidine;hydrochloride
CID 171196811
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
(3aR,4S,9bS)-8-chloro-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900109
4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione
CID 23657517

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine (CID 174707751) is 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine is O=[N+]([O-])c1ccc(C2NCCC2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
The InChIKey is IOKNUDFHWMTRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-6-15-10(9)7-1-3-8(4-2-7)16(17)18/h1-4,9-10,15H,5-6H2.
What are the key properties of 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine has a molecular weight of 260.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 174707751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).