4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine

C12H15F3N4O2 — CID 133343060

IUPAC4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCc1cc(NC2CCN(CC(F)(F)F)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O2/c1-8-4-11(16-5-10(8)19(20)21)17-9-2-3-18(6-9)7-12(13,14)15/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKeySYTIBYMSCQXROB-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.35
Rot. Bonds4

About 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine

4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 133343060) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
PubChem CID133343060
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCc1cc(NC2CCN(CC(F)(F)F)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O2/c1-8-4-11(16-5-10(8)19(20)21)17-9-2-3-18(6-9)7-12(13,14)15/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKeySYTIBYMSCQXROB-UHFFFAOYSA-N
XLogP2.35
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 133486685
N-(1-ethylpiperidin-4-yl)-5-methyl-4-nitropyridin-2-amine
CID 83268812
3-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidine-1-carboxamide
CID 75455179
4-methyl-5-nitro-N-(4-propylcyclohexyl)pyridin-2-amine
CID 79173963
1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 86796880
4-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 118362521
9-methyl-N-(4-methyl-5-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79165263
N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
CID 79177090
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-5-nitropyridin-2-amine
CID 133343778
3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
CID 133376904
6-propan-2-yl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 126724510
N-[2-(1-ethylpiperidin-4-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 133340478

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine (CID 133343060) is 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine is Cc1cc(NC2CCN(CC(F)(F)F)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is SYTIBYMSCQXROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-8-4-11(16-5-10(8)19(20)21)17-9-2-3-18(6-9)7-12(13,14)15/h4-5,9H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 304.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 133343060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).