1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine

C14H20FN3O2 — CID 107348386

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(Cc2cccc([N+](=O)[O-])c2F)CC1N(C)C
InChIInChI=1S/C14H20FN3O2/c1-10-7-17(9-13(10)16(2)3)8-11-5-4-6-12(14(11)15)18(19)20/h4-6,10,13H,7-9H2,1-3H3
InChIKeyAVEMLRKECNAEMK-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 107348386) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID107348386
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(Cc2cccc([N+](=O)[O-])c2F)CC1N(C)C
InChIInChI=1S/C14H20FN3O2/c1-10-7-17(9-13(10)16(2)3)8-11-5-4-6-12(14(11)15)18(19)20/h4-6,10,13H,7-9H2,1-3H3
InChIKeyAVEMLRKECNAEMK-UHFFFAOYSA-N
XLogP2.12
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.12
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

(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 107348386) is 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(Cc2cccc([N+](=O)[O-])c2F)CC1N(C)C.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is AVEMLRKECNAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10-7-17(9-13(10)16(2)3)8-11-5-4-6-12(14(11)15)18(19)20/h4-6,10,13H,7-9H2,1-3H3.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 281.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 107348386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).