[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine

C12H16FN3O2 — CID 103594143

IUPAC[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
SMILESCc1cc(N2CCC(CN)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O2/c1-8-4-11(12(16(17)18)5-10(8)13)15-3-2-9(6-14)7-15/h4-5,9H,2-3,6-7,14H2,1H3
InChIKeyFEWXZSACGOXHRR-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.83
Rot. Bonds3

About [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine

[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine (PubChem CID 103594143) 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-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
PubChem CID103594143
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
SMILESCc1cc(N2CCC(CN)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O2/c1-8-4-11(12(16(17)18)5-10(8)13)15-3-2-9(6-14)7-15/h4-5,9H,2-3,6-7,14H2,1H3
InChIKeyFEWXZSACGOXHRR-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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'}

Analyze [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
1-[4-(4-fluoro-5-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 103594251
[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
CID 106749784
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine (CID 103594143) is [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine is Cc1cc(N2CCC(CN)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is FEWXZSACGOXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-4-11(12(16(17)18)5-10(8)13)15-3-2-9(6-14)7-15/h4-5,9H,2-3,6-7,14H2,1H3.
What are the key properties of [1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine?
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 253.28 g/mol, XLogP of 1.83, 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-3-yl]methanamine is sourced from PubChem (CID 103594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).