5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline

C14H19BrFN3O2 — CID 116737014

IUPAC5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
SMILESCC1CCN(CCNc2cc(Br)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19BrFN3O2/c1-10-2-5-18(6-3-10)7-4-17-13-8-11(15)12(16)9-14(13)19(20)21/h8-10,17H,2-7H2,1H3
InChIKeyZCFKDLJCDROOKA-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.64
Rot. Bonds5

About 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline

5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline (PubChem CID 116737014) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
PubChem CID116737014
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
SMILESCC1CCN(CCNc2cc(Br)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19BrFN3O2/c1-10-2-5-18(6-3-10)7-4-17-13-8-11(15)12(16)9-14(13)19(20)21/h8-10,17H,2-7H2,1H3
InChIKeyZCFKDLJCDROOKA-UHFFFAOYSA-N
XLogP3.64
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.64
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

4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline (CID 116737014) is 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline is CC1CCN(CCNc2cc(Br)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The InChIKey is ZCFKDLJCDROOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-10-2-5-18(6-3-10)7-4-17-13-8-11(15)12(16)9-14(13)19(20)21/h8-10,17H,2-7H2,1H3.
What are the key properties of 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline has a molecular weight of 360.23 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 116737014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).