2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline

C11H10FN3O2 — CID 66410071

IUPAC2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cc[nH]c2)c(F)c1
InChIInChI=1S/C11H10FN3O2/c12-10-5-9(15(16)17)1-2-11(10)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2
InChIKeyFLULSMKCVALUJM-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.67
Rot. Bonds4

About 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline

2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66410071) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66410071
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cc[nH]c2)c(F)c1
InChIInChI=1S/C11H10FN3O2/c12-10-5-9(15(16)17)1-2-11(10)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2
InChIKeyFLULSMKCVALUJM-UHFFFAOYSA-N
XLogP2.67
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 66409169
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
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N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
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2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
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3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
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4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
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4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66410071) is 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cc[nH]c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is FLULSMKCVALUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-10-5-9(15(16)17)1-2-11(10)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2.
What are the key properties of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 235.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66410071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).