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

C14H18FN3O3 — CID 103297718

IUPAC(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(C)c2F)C1
InChIInChI=1S/C14H18FN3O3/c1-9-5-11(18(20)21)6-12(13(9)15)14(19)17-4-3-10(8-17)7-16-2/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKeyBJGOZUZQCDGUOC-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.72
Rot. Bonds4

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

(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 103297718) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID103297718
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(C)c2F)C1
InChIInChI=1S/C14H18FN3O3/c1-9-5-11(18(20)21)6-12(13(9)15)14(19)17-4-3-10(8-17)7-16-2/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKeyBJGOZUZQCDGUOC-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

(3,4-dimethylpiperidin-1-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297610
(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541968
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 63263634
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297748
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 103297718) is (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(C)c2F)C1.
What is the InChIKey of (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BJGOZUZQCDGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-5-11(18(20)21)6-12(13(9)15)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 (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(2-fluoro-3-methyl-5-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 (2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 103297718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).