3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide

C9H14F3N5O — CID 103369725

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide
SMILESCn1ccnc1CNCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C9H14F3N5O/c1-17-3-2-15-7(17)5-14-4-6(8(13)16-18)9(10,11)12/h2-3,6,14,18H,4-5H2,1H3,(H2,13,16)
InChIKeyYGOLUHDCUIWNDG-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.43
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide (PubChem CID 103369725) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide
PubChem CID103369725
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide
SMILESCn1ccnc1CNCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C9H14F3N5O/c1-17-3-2-15-7(17)5-14-4-6(8(13)16-18)9(10,11)12/h2-3,6,14,18H,4-5H2,1H3,(H2,13,16)
InChIKeyYGOLUHDCUIWNDG-UHFFFAOYSA-N
XLogP0.43
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2,2-difluoro-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 63296087
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butan-1-amine
CID 64570643
1,1-difluoro-3-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
CID 103731677
3,3,3-trifluoro-N'-hydroxy-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]propanimidamide
CID 103370242
3,3,3-trifluoro-N'-hydroxy-2-[[(3-methyl-4-pyridinyl)methylamino]methyl]propanimidamide
CID 103370234
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
methyl 2-methyl-3-[(1-methylimidazol-2-yl)methylamino]propanoate
CID 63295782
4-methyl-5-[(1-methylimidazol-2-yl)methylamino]pentan-2-ol
CID 115644645
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
2-methyl-1-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
CID 63295776
2-methyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 61220570
N'-hydroxy-2-[2-(1-methylimidazol-2-yl)ethylamino]butanimidamide
CID 77031327

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide (CID 103369725) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide is Cn1ccnc1CNCC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide?
The InChIKey is YGOLUHDCUIWNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c1-17-3-2-15-7(17)5-14-4-6(8(13)16-18)9(10,11)12/h2-3,6,14,18H,4-5H2,1H3,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide has a molecular weight of 265.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylimidazol-2-yl)methylamino]methyl]propanimidamide is sourced from PubChem (CID 103369725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).