4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

C13H17BrFN3O2 — CID 79719439

IUPAC4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCN(CC1CCNCC1)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrFN3O2/c1-17(8-9-2-4-16-5-3-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3
InChIKeyTVPOWBQDJJCPRB-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.93
Rot. Bonds4

About 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79719439) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID79719439
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCN(CC1CCNCC1)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrFN3O2/c1-17(8-9-2-4-16-5-3-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3
InChIKeyTVPOWBQDJJCPRB-UHFFFAOYSA-N
XLogP2.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.93
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

5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 116739579
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79121931
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641602
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
2,5-difluoro-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209874
5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79720247
N-methyl-3-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642416
4-bromo-3-fluoro-N-methyl-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 107650163
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735579

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (CID 79719439) is 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is CN(CC1CCNCC1)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is TVPOWBQDJJCPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-17(8-9-2-4-16-5-3-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 346.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79719439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).