3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide

C7H14F3N3O — CID 103369459

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide
SMILESCC(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H14F3N3O/c1-4(2)12-3-5(6(11)13-14)7(8,9)10/h4-5,12,14H,3H2,1-2H3,(H2,11,13)
InChIKeyIRKQNLNUTPZVCP-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.91
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide (PubChem CID 103369459) has the molecular formula C7H14F3N3O and a molecular weight of 213.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide
PubChem CID103369459
Molecular FormulaC7H14F3N3O
Molecular Weight213.20 g/mol
Exact Mass213.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide
SMILESCC(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H14F3N3O/c1-4(2)12-3-5(6(11)13-14)7(8,9)10/h4-5,12,14H,3H2,1-2H3,(H2,11,13)
InChIKeyIRKQNLNUTPZVCP-UHFFFAOYSA-N
XLogP0.91
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N'-hydroxy-2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 60890994
N'-hydroxy-3-[methyl(2,2,2-trifluoroethyl)amino]butanimidamide
CID 76883641
3-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910344
3-[2,2-difluoroethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910355
3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910852
N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76911379
3-[2,2-difluoroethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
CID 76911385
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76912507
N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76912533
N'-hydroxy-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76912560
3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917145
N'-hydroxy-3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76917248

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide (CID 103369459) is 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide is CC(C)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide?
The InChIKey is IRKQNLNUTPZVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O/c1-4(2)12-3-5(6(11)13-14)7(8,9)10/h4-5,12,14H,3H2,1-2H3,(H2,11,13).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide has a molecular weight of 213.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(propan-2-ylamino)methyl]propanimidamide is sourced from PubChem (CID 103369459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).