(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C13H16F3N3O2 — CID 90752195

IUPAC(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCN1CC[C@@H](N(C)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16F3N3O2/c1-17-6-5-10(8-17)18(2)11-4-3-9(13(14,15)16)7-12(11)19(20)21/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyJJPJLTXPRHEYRK-SNVBAGLBSA-N
MW303.28 g/mol
LogP2.75
Rot. Bonds3

About (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90752195) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90752195
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCN1CC[C@@H](N(C)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16F3N3O2/c1-17-6-5-10(8-17)18(2)11-4-3-9(13(14,15)16)7-12(11)19(20)21/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyJJPJLTXPRHEYRK-SNVBAGLBSA-N
XLogP2.75
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
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-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5080305

Frequently Asked Questions

What is the IUPAC name of (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90752195) is (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is CN1CC[C@@H](N(C)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is JJPJLTXPRHEYRK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-17-6-5-10(8-17)18(2)11-4-3-9(13(14,15)16)7-12(11)19(20)21/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 303.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90752195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).