4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline

C15H14BrFN2O2 — CID 66111065

IUPAC4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
SMILESCCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H14BrFN2O2/c1-2-13(10-6-4-3-5-7-10)18-14-9-12(17)11(16)8-15(14)19(20)21/h3-9,13,18H,2H2,1H3
InChIKeyQUEZPDZIHMHNCI-UHFFFAOYSA-N
MW353.19 g/mol
LogP5.06
Rot. Bonds5

About 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline

4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline (PubChem CID 66111065) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
PubChem CID66111065
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
SMILESCCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H14BrFN2O2/c1-2-13(10-6-4-3-5-7-10)18-14-9-12(17)11(16)8-15(14)19(20)21/h3-9,13,18H,2H2,1H3
InChIKeyQUEZPDZIHMHNCI-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

3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 66110274
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline (CID 66111065) is 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline is CCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline?
The InChIKey is QUEZPDZIHMHNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-2-13(10-6-4-3-5-7-10)18-14-9-12(17)11(16)8-15(14)19(20)21/h3-9,13,18H,2H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline?
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline 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 4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline is sourced from PubChem (CID 66111065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).