1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol

C7H7F3N4O3 — CID 113434396

IUPAC1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
SMILESO=[N+]([O-])c1cnc(NCC(O)C(F)(F)F)nc1
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)5(15)3-13-6-11-1-4(2-12-6)14(16)17/h1-2,5,15H,3H2,(H,11,12,13)
InChIKeyVYPBQFQGXVKTND-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.72
Rot. Bonds4

About 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol

1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol (PubChem CID 113434396) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
PubChem CID113434396
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
SMILESO=[N+]([O-])c1cnc(NCC(O)C(F)(F)F)nc1
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)5(15)3-13-6-11-1-4(2-12-6)14(16)17/h1-2,5,15H,3H2,(H,11,12,13)
InChIKeyVYPBQFQGXVKTND-UHFFFAOYSA-N
XLogP0.72
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
2-hydroxy-3-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 106170845
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
CID 115303176
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 114094074
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol (CID 113434396) is 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol is O=[N+]([O-])c1cnc(NCC(O)C(F)(F)F)nc1.
What is the InChIKey of 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol?
The InChIKey is VYPBQFQGXVKTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c8-7(9,10)5(15)3-13-6-11-1-4(2-12-6)14(16)17/h1-2,5,15H,3H2,(H,11,12,13).
What are the key properties of 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol?
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol has a molecular weight of 252.15 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol is sourced from PubChem (CID 113434396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).