N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline

C15H14BrFN2O2 — CID 63454533

IUPACN-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1F)c1cccc(Br)c1
InChIInChI=1S/C15H14BrFN2O2/c1-2-14(10-4-3-5-11(16)8-10)18-15-7-6-12(19(20)21)9-13(15)17/h3-9,14,18H,2H2,1H3
InChIKeyLPOHOTCBNWYBDX-UHFFFAOYSA-N
MW353.19 g/mol
LogP5.06
Rot. Bonds5

About N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline

N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline (PubChem CID 63454533) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
PubChem CID63454533
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1F)c1cccc(Br)c1
InChIInChI=1S/C15H14BrFN2O2/c1-2-14(10-4-3-5-11(16)8-10)18-15-7-6-12(19(20)21)9-13(15)17/h3-9,14,18H,2H2,1H3
InChIKeyLPOHOTCBNWYBDX-UHFFFAOYSA-N
XLogP5.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.19
LogP ≤ 55.06
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
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
2-fluoro-N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62631841
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
CID 43778312
2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline (CID 63454533) is N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])cc1F)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline?
The InChIKey is LPOHOTCBNWYBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-2-14(10-4-3-5-11(16)8-10)18-15-7-6-12(19(20)21)9-13(15)17/h3-9,14,18H,2H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline?
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline has a molecular weight of 353.19 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 63454533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).