1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine

C13H14BrF3N2O2 — CID 107084203

IUPAC1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1cc(CBr)ccc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3N2O2/c14-7-9-3-4-11(12(6-9)19(20)21)18-5-1-2-10(8-18)13(15,16)17/h3-4,6,10H,1-2,5,7-8H2
InChIKeyNOFKXTQSSTXZLN-UHFFFAOYSA-N
MW367.17 g/mol
LogP4.27
Rot. Bonds3

About 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine

1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine (PubChem CID 107084203) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
PubChem CID107084203
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1cc(CBr)ccc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3N2O2/c14-7-9-3-4-11(12(6-9)19(20)21)18-5-1-2-10(8-18)13(15,16)17/h3-4,6,10H,1-2,5,7-8H2
InChIKeyNOFKXTQSSTXZLN-UHFFFAOYSA-N
XLogP4.27
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114062558
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine
CID 107083895
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 81152506
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine (CID 107084203) is 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine is O=[N+]([O-])c1cc(CBr)ccc1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine?
The InChIKey is NOFKXTQSSTXZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-7-9-3-4-11(12(6-9)19(20)21)18-5-1-2-10(8-18)13(15,16)17/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine?
1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine has a molecular weight of 367.17 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 107084203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).