methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate

C13H14BrFN2O4 — CID 66110126

IUPACmethyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14BrFN2O4/c1-21-13(18)8-2-4-16(5-3-8)11-7-10(15)9(14)6-12(11)17(19)20/h6-8H,2-5H2,1H3
InChIKeyPMLGYXDJCMVWFM-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.89
Rot. Bonds3

About methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate

methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 66110126) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
PubChem CID66110126
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Namemethyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14BrFN2O4/c1-21-13(18)8-2-4-16(5-3-8)11-7-10(15)9(14)6-12(11)17(19)20/h6-8H,2-5H2,1H3
InChIKeyPMLGYXDJCMVWFM-UHFFFAOYSA-N
XLogP2.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 66110101
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369910
(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
CID 137377188
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate (CID 66110126) is methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is PMLGYXDJCMVWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c1-21-13(18)8-2-4-16(5-3-8)11-7-10(15)9(14)6-12(11)17(19)20/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate?
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 361.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 66110126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).