[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine

C12H16FN3O2 — CID 103594248

IUPAC[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
SMILESCc1cc(N2CCCC2CN)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O2/c1-8-5-11(12(16(17)18)6-10(8)13)15-4-2-3-9(15)7-14/h5-6,9H,2-4,7,14H2,1H3
InChIKeyXLEHZXKDXFVQPE-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.97
Rot. Bonds3

About [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine

[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine (PubChem CID 103594248) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
PubChem CID103594248
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
SMILESCc1cc(N2CCCC2CN)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O2/c1-8-5-11(12(16(17)18)6-10(8)13)15-4-2-3-9(15)7-14/h5-6,9H,2-4,7,14H2,1H3
InChIKeyXLEHZXKDXFVQPE-UHFFFAOYSA-N
XLogP1.97
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.97
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'}

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Related Compounds

2-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 103594189
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
[1-(5-methyl-4-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 83271828
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124695565

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine (CID 103594248) is [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine is Cc1cc(N2CCCC2CN)c([N+](=O)[O-])cc1F.
What is the InChIKey of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The InChIKey is XLEHZXKDXFVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-5-11(12(16(17)18)6-10(8)13)15-4-2-3-9(15)7-14/h5-6,9H,2-4,7,14H2,1H3.
What are the key properties of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine has a molecular weight of 253.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 103594248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).