3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol

C8H7BrF3N3O3 — CID 103877965

IUPAC3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESO=[N+]([O-])c1cncc(Br)c1NCC(O)C(F)(F)F
InChIInChI=1S/C8H7BrF3N3O3/c9-4-1-13-2-5(15(17)18)7(4)14-3-6(16)8(10,11)12/h1-2,6,16H,3H2,(H,13,14)
InChIKeyPFYKFSNZEYQEDF-UHFFFAOYSA-N
MW330.06 g/mol
LogP2.09
Rot. Bonds4

About 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol

3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103877965) has the molecular formula C8H7BrF3N3O3 and a molecular weight of 330.06 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID103877965
Molecular FormulaC8H7BrF3N3O3
Molecular Weight330.06 g/mol
Exact Mass328.96
IUPAC Name3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESO=[N+]([O-])c1cncc(Br)c1NCC(O)C(F)(F)F
InChIInChI=1S/C8H7BrF3N3O3/c9-4-1-13-2-5(15(17)18)7(4)14-3-6(16)8(10,11)12/h1-2,6,16H,3H2,(H,13,14)
InChIKeyPFYKFSNZEYQEDF-UHFFFAOYSA-N
XLogP2.09
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 103519571
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793
1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106253550
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol (CID 103877965) is 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol is O=[N+]([O-])c1cncc(Br)c1NCC(O)C(F)(F)F.
What is the InChIKey of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PFYKFSNZEYQEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3O3/c9-4-1-13-2-5(15(17)18)7(4)14-3-6(16)8(10,11)12/h1-2,6,16H,3H2,(H,13,14).
What are the key properties of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 330.06 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103877965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).