N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine

C13H9BrF3N3O2 — CID 87303970

IUPACN-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(C(F)(F)F)nc1Br
InChIInChI=1S/C13H9BrF3N3O2/c14-12-11(20(21)22)9(6-10(19-12)13(15,16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyQVFVKZCFNZJGFY-UHFFFAOYSA-N
MW376.13 g/mol
LogP4.38
Rot. Bonds4

About N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine

N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 87303970) has the molecular formula C13H9BrF3N3O2 and a molecular weight of 376.13 g/mol. Its IUPAC name is N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine
PubChem CID87303970
Molecular FormulaC13H9BrF3N3O2
Molecular Weight376.13 g/mol
Exact Mass374.98
IUPAC NameN-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(C(F)(F)F)nc1Br
InChIInChI=1S/C13H9BrF3N3O2/c14-12-11(20(21)22)9(6-10(19-12)13(15,16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyQVFVKZCFNZJGFY-UHFFFAOYSA-N
XLogP4.38
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

CID 86614472
CID 86614472
CID 10017507
CID 10017507
CID 10084201
CID 10084201
CID 10332195
CID 10332195
CID 10399712
CID 10399712
CID 10422962
CID 10422962
CID 15614713
CID 15614713
CID 15614714
CID 15614714
CID 21331922
CID 21331922
CID 21331929
CID 21331929
CID 28889739
CID 28889739
CID 62881334
CID 62881334

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine (CID 87303970) is N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)cc(C(F)(F)F)nc1Br.
What is the InChIKey of N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is QVFVKZCFNZJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O2/c14-12-11(20(21)22)9(6-10(19-12)13(15,16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 376.13 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 87303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).