1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C13H13BrF3N3O3 — CID 155962557

IUPAC1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2cc(Br)c(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13BrF3N3O3/c14-9-5-10(19-3-1-2-7(6-19)12(18)21)11(20(22)23)4-8(9)13(15,16)17/h4-5,7H,1-3,6H2,(H2,18,21)
InChIKeyVILABSVTPHEYPP-UHFFFAOYSA-N
MW396.16 g/mol
LogP3.08
Rot. Bonds3

About 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 155962557) has the molecular formula C13H13BrF3N3O3 and a molecular weight of 396.16 g/mol. Its IUPAC name is 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID155962557
Molecular FormulaC13H13BrF3N3O3
Molecular Weight396.16 g/mol
Exact Mass395.01
IUPAC Name1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2cc(Br)c(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13BrF3N3O3/c14-9-5-10(19-3-1-2-7(6-19)12(18)21)11(20(22)23)4-8(9)13(15,16)17/h4-5,7H,1-3,6H2,(H2,18,21)
InChIKeyVILABSVTPHEYPP-UHFFFAOYSA-N
XLogP3.08
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 53.08
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-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 16784735

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 155962557) is 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide is NC(=O)C1CCCN(c2cc(Br)c(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is VILABSVTPHEYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O3/c14-9-5-10(19-3-1-2-7(6-19)12(18)21)11(20(22)23)4-8(9)13(15,16)17/h4-5,7H,1-3,6H2,(H2,18,21).
What are the key properties of 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 396.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 155962557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).