2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C7H14F3N3O3 — CID 103369913

IUPAC2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNC(CO)CO)C(F)(F)F
InChIInChI=1S/C7H14F3N3O3/c8-7(9,10)5(6(11)13-16)1-12-4(2-14)3-15/h4-5,12,14-16H,1-3H2,(H2,11,13)
InChIKeyUEJTXNPXKSWXNB-UHFFFAOYSA-N
MW245.20 g/mol
LogP-1.15
Rot. Bonds6

About 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369913) has the molecular formula C7H14F3N3O3 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369913
Molecular FormulaC7H14F3N3O3
Molecular Weight245.20 g/mol
Exact Mass245.10
IUPAC Name2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNC(CO)CO)C(F)(F)F
InChIInChI=1S/C7H14F3N3O3/c8-7(9,10)5(6(11)13-16)1-12-4(2-14)3-15/h4-5,12,14-16H,1-3H2,(H2,11,13)
InChIKeyUEJTXNPXKSWXNB-UHFFFAOYSA-N
XLogP-1.15
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
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

3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]propanimidamide
CID 103369277
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103369624
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]propanimidamide
CID 103369625
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypropylamino)methyl]propanimidamide
CID 103369628
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxyethylamino)methyl]propanimidamide
CID 103369629
3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxypropan-2-ylamino)methyl]propanimidamide
CID 103369630
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369887
2-[(2,3-dihydroxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369946
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369961
2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370086
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103370111

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369913) is 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNC(CO)CO)C(F)(F)F.
What is the InChIKey of 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is UEJTXNPXKSWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O3/c8-7(9,10)5(6(11)13-16)1-12-4(2-14)3-15/h4-5,12,14-16H,1-3H2,(H2,11,13).
What are the key properties of 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 245.20 g/mol, XLogP of -1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).