5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine

C18H11Br2F9IN5 — CID 157220861

IUPAC5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(I)ncc1Br.Nc1cc(C(F)(F)F)c(Br)cn1.Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C6H2BrF3IN.C6H4BrF3N2.C6H5F3N2/c2*7-4-2-12-5(11)1-3(4)6(8,9)10;7-6(8,9)4-1-2-11-5(10)3-4/h1-2H;1-2H,(H2,11,12);1-3H,(H2,10,11)
InChIKeyASYZHDJYMLACBW-UHFFFAOYSA-N
MW755.01 g/mol
LogP7.60
Rot. Bonds

About 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine

5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine (PubChem CID 157220861) has the molecular formula C18H11Br2F9IN5 and a molecular weight of 755.01 g/mol. Its IUPAC name is 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine
PubChem CID157220861
Molecular FormulaC18H11Br2F9IN5
Molecular Weight755.01 g/mol
Exact Mass752.83
IUPAC Name5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(I)ncc1Br.Nc1cc(C(F)(F)F)c(Br)cn1.Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C6H2BrF3IN.C6H4BrF3N2.C6H5F3N2/c2*7-4-2-12-5(11)1-3(4)6(8,9)10;7-6(8,9)4-1-2-11-5(10)3-4/h1-2H;1-2H,(H2,11,12);1-3H,(H2,10,11)
InChIKeyASYZHDJYMLACBW-UHFFFAOYSA-N
XLogP7.60
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10253017, Example 24
CID 145866189
US10253017, Example 35
CID 145866192
5-Bromo-4-(difluoromethyl)pyridin-2-amine
CID 117610417
US10253017, Example 22
CID 145866187
5-Bromo-4-(trifluoromethyl)pyridin-2-amine
CID 28875348
3-Bromo-4-(trifluoromethyl)pyridin-2-amine
CID 98040679
3-(Trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine
CID 23199605
5-bromo-6-fluoro-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 57963076
5-bromo-3-fluoro-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 58259035
5-bromo-3-methyl-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 58259410
5-(2-Amino-4-pyridinyl)-3-bromo-6-(3-fluorophenyl)pyridin-2-amine
CID 68896846
N,N-bis(2-pyridylmethyl)-6-bromo-4-(trifluoromethyl)-2-pyridylamine
CID 86642865

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine (CID 157220861) is 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cc(I)ncc1Br.Nc1cc(C(F)(F)F)c(Br)cn1.Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ASYZHDJYMLACBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3IN.C6H4BrF3N2.C6H5F3N2/c2*7-4-2-12-5(11)1-3(4)6(8,9)10;7-6(8,9)4-1-2-11-5(10)3-4/h1-2H;1-2H,(H2,11,12);1-3H,(H2,10,11).
What are the key properties of 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine?
5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 755.01 g/mol, XLogP of 7.60, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-4-(trifluoromethyl)pyridine;5-bromo-4-(trifluoromethyl)pyridin-2-amine;4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 157220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).