1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine

C12H16FN3O3 — CID 107260518

IUPAC1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(c2cc(OC)c([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H16FN3O3/c1-14-8-3-4-15(7-8)10-6-12(19-2)11(16(17)18)5-9(10)13/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyBBGZDPZVVVLSMI-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.54
Rot. Bonds4

About 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine

1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine (PubChem CID 107260518) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
PubChem CID107260518
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(c2cc(OC)c([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H16FN3O3/c1-14-8-3-4-15(7-8)10-6-12(19-2)11(16(17)18)5-9(10)13/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyBBGZDPZVVVLSMI-UHFFFAOYSA-N
XLogP1.54
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 133320558
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
CID 133448726
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine (CID 107260518) is 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine is CNC1CCN(c2cc(OC)c([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine?
The InChIKey is BBGZDPZVVVLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-14-8-3-4-15(7-8)10-6-12(19-2)11(16(17)18)5-9(10)13/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine?
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine has a molecular weight of 269.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 107260518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).