1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine

C12H15BrFN3O2 — CID 66110101

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15BrFN3O2/c1-15-8-3-2-4-16(7-8)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8,15H,2-4,7H2,1H3
InChIKeyUPEJNUKKFCTWDV-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine

1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine (PubChem CID 66110101) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
PubChem CID66110101
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15BrFN3O2/c1-15-8-3-2-4-16(7-8)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8,15H,2-4,7H2,1H3
InChIKeyUPEJNUKKFCTWDV-UHFFFAOYSA-N
XLogP2.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.68
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

[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
CID 137377188
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpiperidin-3-amine
CID 62545848
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369910

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine (CID 66110101) is 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine is CNC1CCCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine?
The InChIKey is UPEJNUKKFCTWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-15-8-3-2-4-16(7-8)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8,15H,2-4,7H2,1H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine?
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine has a molecular weight of 332.17 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine is sourced from PubChem (CID 66110101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).