2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline

C15H14F2N2O2 — CID 43246208

IUPAC2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1cc(F)ccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O2/c1-2-14(10-4-3-5-12(8-10)19(20)21)18-15-9-11(16)6-7-13(15)17/h3-9,14,18H,2H2,1H3
InChIKeyIMDVVINPZUPCOY-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.44
Rot. Bonds5

About 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline

2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline (PubChem CID 43246208) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
PubChem CID43246208
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1cc(F)ccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O2/c1-2-14(10-4-3-5-12(8-10)19(20)21)18-15-9-11(16)6-7-13(15)17/h3-9,14,18H,2H2,1H3
InChIKeyIMDVVINPZUPCOY-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133318
2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
CID 114871287
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-fluoro-N-(2-methoxy-1-phenylethyl)-5-nitroaniline
CID 103463796
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline?
The IUPAC name of 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline (CID 43246208) is 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline.
What is the SMILES notation for 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline?
The canonical SMILES for 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline is CCC(Nc1cc(F)ccc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline?
The InChIKey is IMDVVINPZUPCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-2-14(10-4-3-5-12(8-10)19(20)21)18-15-9-11(16)6-7-13(15)17/h3-9,14,18H,2H2,1H3.
What are the key properties of 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline?
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline has a molecular weight of 292.29 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline is sourced from PubChem (CID 43246208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).