N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine

C12H11F2N3O2 — CID 115508009

IUPACN-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N3O2/c1-7-3-4-8(2)16(7)15-11-6-9(13)5-10(14)12(11)17(18)19/h3-6,15H,1-2H3
InChIKeyXGSGOFYDWTVYQI-UHFFFAOYSA-N
MW267.24 g/mol
LogP3.17
Rot. Bonds3

About N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine

N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine (PubChem CID 115508009) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
PubChem CID115508009
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC NameN-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N3O2/c1-7-3-4-8(2)16(7)15-11-6-9(13)5-10(14)12(11)17(18)19/h3-6,15H,1-2H3
InChIKeyXGSGOFYDWTVYQI-UHFFFAOYSA-N
XLogP3.17
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 53.17
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

N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79107216
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 115507838
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420
1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
CID 106290675
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine (CID 115508009) is N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine is Cc1ccc(C)n1Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The InChIKey is XGSGOFYDWTVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-7-3-4-8(2)16(7)15-11-6-9(13)5-10(14)12(11)17(18)19/h3-6,15H,1-2H3.
What are the key properties of N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine has a molecular weight of 267.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 115508009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).