3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine

C12H7BrF3N3O2 — CID 175749239

IUPAC3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(C(F)(F)F)cc1-c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H7BrF3N3O2/c13-10-4-7(19(20)21)1-2-8(10)9-3-6(12(14,15)16)5-18-11(9)17/h1-5H,(H2,17,18)
InChIKeyKNHHKYHNVRFFSV-UHFFFAOYSA-N
MW362.11 g/mol
LogP4.02
Rot. Bonds2

About 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine

3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 175749239) has the molecular formula C12H7BrF3N3O2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID175749239
Molecular FormulaC12H7BrF3N3O2
Molecular Weight362.11 g/mol
Exact Mass360.97
IUPAC Name3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(C(F)(F)F)cc1-c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H7BrF3N3O2/c13-10-4-7(19(20)21)1-2-8(10)9-3-6(12(14,15)16)5-18-11(9)17/h1-5H,(H2,17,18)
InChIKeyKNHHKYHNVRFFSV-UHFFFAOYSA-N
XLogP4.02
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine (CID 175749239) is 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine is Nc1ncc(C(F)(F)F)cc1-c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KNHHKYHNVRFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O2/c13-10-4-7(19(20)21)1-2-8(10)9-3-6(12(14,15)16)5-18-11(9)17/h1-5H,(H2,17,18).
What are the key properties of 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine?
3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 362.11 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 175749239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).