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

C14H16FN3O2 — CID 66405526

IUPACN-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16FN3O2/c1-2-16-8-11-5-6-17(9-11)10-12-7-13(15)3-4-14(12)18(19)20/h3-7,9,16H,2,8,10H2,1H3
InChIKeyDEFHUKCHKTUAOD-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.69
Rot. Bonds6

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

N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine (PubChem CID 66405526) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
PubChem CID66405526
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC NameN-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16FN3O2/c1-2-16-8-11-5-6-17(9-11)10-12-7-13(15)3-4-14(12)18(19)20/h3-7,9,16H,2,8,10H2,1H3
InChIKeyDEFHUKCHKTUAOD-UHFFFAOYSA-N
XLogP2.69
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.69
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)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66404333
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62221803
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine (CID 66405526) is N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The InChIKey is DEFHUKCHKTUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-16-8-11-5-6-17(9-11)10-12-7-13(15)3-4-14(12)18(19)20/h3-7,9,16H,2,8,10H2,1H3.
What are the key properties of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine has a molecular weight of 277.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 66405526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).