2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol

C9H9F3N2O3 — CID 137251918

IUPAC2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol
SMILESCC(=NO)c1cc(C(O)(O)C(F)(F)F)ccn1
InChIInChI=1S/C9H9F3N2O3/c1-5(14-17)7-4-6(2-3-13-7)8(15,16)9(10,11)12/h2-4,15-17H,1H3
InChIKeyZNJAVSNBPILGCH-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.98
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol

2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol (PubChem CID 137251918) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol
PubChem CID137251918
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol
SMILESCC(=NO)c1cc(C(O)(O)C(F)(F)F)ccn1
InChIInChI=1S/C9H9F3N2O3/c1-5(14-17)7-4-6(2-3-13-7)8(15,16)9(10,11)12/h2-4,15-17H,1H3
InChIKeyZNJAVSNBPILGCH-UHFFFAOYSA-N
XLogP0.98
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboximidamide
CID 154430664
(NE)-N-[1-[4-(2H-tetrazol-5-yl)-2-pyridinyl]ethylidene]hydroxylamine
CID 137251911
N,N'-dimethyl-4-(trifluoromethyl)pyridine-2-carboximidamide
CID 118392768
1,1,1,3,3,3-hexafluoro-2-(2-methyl-4-pyridinyl)propan-2-ol
CID 166610446
N-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethylidene]hydroxylamine
CID 170909502
(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
CID 135894339
propan-2-yl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 133058578
N-(1-pyridazin-3-ylethylidene)hydroxylamine
CID 137185184
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
4-(1,1-difluoro-2-methylpropan-2-yl)pyridine-2-carboxylic acid
CID 167511379
1-[4-[[2-(C,N-dimethylcarbonimidoyl)-4-pyridinyl]methyl]-2-pyridinyl]-N-methylethanimine
CID 170242634
4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid
CID 175596848

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol (CID 137251918) is 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol is CC(=NO)c1cc(C(O)(O)C(F)(F)F)ccn1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol?
The InChIKey is ZNJAVSNBPILGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-5(14-17)7-4-6(2-3-13-7)8(15,16)9(10,11)12/h2-4,15-17H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol?
2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol has a molecular weight of 250.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol is sourced from PubChem (CID 137251918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).