1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine

C12H16FN3O2 — CID 113285358

IUPAC1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O2/c1-14-8-10-3-2-4-15(10)11-5-9(13)6-12(7-11)16(17)18/h5-7,10,14H,2-4,8H2,1H3
InChIKeyKXBXCHWWDDRCNT-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.92
Rot. Bonds4

About 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine

1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 113285358) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID113285358
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O2/c1-14-8-10-3-2-4-15(10)11-5-9(13)6-12(7-11)16(17)18/h5-7,10,14H,2-4,8H2,1H3
InChIKeyKXBXCHWWDDRCNT-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.92
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

1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
N-methyl-1-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]methanamine
CID 63253758
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
N-methyl-1-[1-(6-nitroquinolin-2-yl)pyrrolidin-2-yl]methanamine
CID 115317072
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
[1-(3-hydrazinyl-5-nitrophenyl)pyrrolidin-2-yl]methanol
CID 80898618
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
(3R)-1-(3-fluoro-5-nitrophenyl)piperidin-3-amine
CID 102986457

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine (CID 113285358) is 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine is CNCC1CCCN1c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is KXBXCHWWDDRCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-14-8-10-3-2-4-15(10)11-5-9(13)6-12(7-11)16(17)18/h5-7,10,14H,2-4,8H2,1H3.
What are the key properties of 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine?
1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 253.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 113285358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).