2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide

C15H18F3N3O3 — CID 10315534

IUPAC2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)C(F)(F)F)[C@H](CN1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18F3N3O3/c1-19(14(22)15(16,17)18)13(10-20-8-2-3-9-20)11-4-6-12(7-5-11)21(23)24/h4-7,13H,2-3,8-10H2,1H3/t13-/m1/s1
InChIKeyQVZMGXYHCNWADN-CYBMUJFWSA-N
MW345.32 g/mol
LogP2.75
Rot. Bonds5

About 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide

2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 10315534) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID10315534
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)C(F)(F)F)[C@H](CN1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18F3N3O3/c1-19(14(22)15(16,17)18)13(10-20-8-2-3-9-20)11-4-6-12(7-5-11)21(23)24/h4-7,13H,2-3,8-10H2,1H3/t13-/m1/s1
InChIKeyQVZMGXYHCNWADN-CYBMUJFWSA-N
XLogP2.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-methyl-2-(4-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 10109550
N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749027
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
CID 10275254
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride
CID 11317462
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
1-[(2R)-3-(4-nitrophenyl)sulfonyl-2-pyrrolidin-1-ylpropyl]pyrrolidine
CID 2209059

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 10315534) is 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)C(F)(F)F)[C@H](CN1CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is QVZMGXYHCNWADN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-19(14(22)15(16,17)18)13(10-20-8-2-3-9-20)11-4-6-12(7-5-11)21(23)24/h4-7,13H,2-3,8-10H2,1H3/t13-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 345.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[(1S)-1-(4-nitrophenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 10315534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).