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

C13H14FN3O2 — CID 112648647

IUPAC1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cccn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN3O2/c1-15-8-12-3-2-4-16(12)9-10-5-11(14)7-13(6-10)17(18)19/h2-7,15H,8-9H2,1H3
InChIKeyQDYHMPJHNUYBOK-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.30
Rot. Bonds5

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

1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine (PubChem CID 112648647) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
PubChem CID112648647
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cccn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN3O2/c1-15-8-12-3-2-4-16(12)9-10-5-11(14)7-13(6-10)17(18)19/h2-7,15H,8-9H2,1H3
InChIKeyQDYHMPJHNUYBOK-UHFFFAOYSA-N
XLogP2.30
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.30
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-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 79702419
1-[(3-fluoro-5-nitrophenyl)methyl]indole
CID 115981427
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 115981067
N-[[1-[(3,5-difluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 105405116
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 114346651
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
5-[(3-fluoro-5-nitrophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 116626859
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine (CID 112648647) is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine is CNCc1cccn1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The InChIKey is QDYHMPJHNUYBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-15-8-12-3-2-4-16(12)9-10-5-11(14)7-13(6-10)17(18)19/h2-7,15H,8-9H2,1H3.
What are the key properties of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine has a molecular weight of 263.27 g/mol, XLogP of 2.30, 5 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)methyl]pyrrol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 112648647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).