(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C14H18FN3O3 — CID 119541968

IUPAC(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(F)cc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O3/c1-9-5-11(15)6-12(13(9)18(20)21)14(19)17-4-3-10(8-17)7-16-2/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKeyJGFSCOCCFTXOGF-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.72
Rot. Bonds4

About (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119541968) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119541968
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(F)cc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O3/c1-9-5-11(15)6-12(13(9)18(20)21)14(19)17-4-3-10(8-17)7-16-2/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKeyJGFSCOCCFTXOGF-UHFFFAOYSA-N
XLogP1.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.72
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-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
CID 119520465
N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119482021
(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540009
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119541968) is (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc(F)cc(C)c2[N+](=O)[O-])C1.
What is the InChIKey of (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JGFSCOCCFTXOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-5-11(15)6-12(13(9)18(20)21)14(19)17-4-3-10(8-17)7-16-2/h5-6,10,16H,3-4,7-8H2,1-2H3.
What are the key properties of (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 295.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119541968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).