1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine

C15H18FN3O2 — CID 66399693

IUPAC1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18FN3O2/c1-2-14(17)7-11-5-6-18(9-11)10-12-8-13(16)3-4-15(12)19(20)21/h3-6,8-9,14H,2,7,10,17H2,1H3
InChIKeyJRJIYQMFFATQLN-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.86
Rot. Bonds6

About 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine

1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine (PubChem CID 66399693) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
PubChem CID66399693
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18FN3O2/c1-2-14(17)7-11-5-6-18(9-11)10-12-8-13(16)3-4-15(12)19(20)21/h3-6,8-9,14H,2,7,10,17H2,1H3
InChIKeyJRJIYQMFFATQLN-UHFFFAOYSA-N
XLogP2.86
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.86
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-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-2-amine
CID 65020156
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 79709515
1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
CID 65018015
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
1-(5-fluoro-2-nitrophenyl)-3-(3-methylphenyl)propan-2-amine
CID 65017658
2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
CID 66399905
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
1-[1-(naphthalen-1-ylmethyl)pyrrol-3-yl]butan-2-amine
CID 66397584

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine (CID 66399693) is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is JRJIYQMFFATQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-2-14(17)7-11-5-6-18(9-11)10-12-8-13(16)3-4-15(12)19(20)21/h3-6,8-9,14H,2,7,10,17H2,1H3.
What are the key properties of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine?
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 291.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 66399693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).