N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine

C17H21BrF3N3O3 — CID 90892415

IUPACN-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1NC1CCN(C2CCCOC2)CC1
InChIInChI=1S/C17H21BrF3N3O3/c18-14-9-15(16(24(25)26)8-13(14)17(19,20)21)22-11-3-5-23(6-4-11)12-2-1-7-27-10-12/h8-9,11-12,22H,1-7,10H2
InChIKeyMFPIEZHRNWEPFA-UHFFFAOYSA-N
MW452.27 g/mol
LogP4.43
Rot. Bonds4

About N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine

N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine (PubChem CID 90892415) has the molecular formula C17H21BrF3N3O3 and a molecular weight of 452.27 g/mol. Its IUPAC name is N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
PubChem CID90892415
Molecular FormulaC17H21BrF3N3O3
Molecular Weight452.27 g/mol
Exact Mass451.07
IUPAC NameN-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1NC1CCN(C2CCCOC2)CC1
InChIInChI=1S/C17H21BrF3N3O3/c18-14-9-15(16(24(25)26)8-13(14)17(19,20)21)22-11-3-5-23(6-4-11)12-2-1-7-27-10-12/h8-9,11-12,22H,1-7,10H2
InChIKeyMFPIEZHRNWEPFA-UHFFFAOYSA-N
XLogP4.43
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623
N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine
CID 59850146
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103269399
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 58564430
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine?
The IUPAC name of N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine (CID 90892415) is N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine.
What is the SMILES notation for N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine?
The canonical SMILES for N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1NC1CCN(C2CCCOC2)CC1.
What is the InChIKey of N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine?
The InChIKey is MFPIEZHRNWEPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3N3O3/c18-14-9-15(16(24(25)26)8-13(14)17(19,20)21)22-11-3-5-23(6-4-11)12-2-1-7-27-10-12/h8-9,11-12,22H,1-7,10H2.
What are the key properties of N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine?
N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine has a molecular weight of 452.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine is sourced from PubChem (CID 90892415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).