N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide

C12H16F3N3O — CID 77043819

IUPACN'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
SMILESNC(=NO)C(CNCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)6-7-17-8-10(11(16)18-19)9-4-2-1-3-5-9/h1-5,10,17,19H,6-8H2,(H2,16,18)
InChIKeyOYHCBRVKYQYPGH-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.06
Rot. Bonds6

About N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide

N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide (PubChem CID 77043819) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
PubChem CID77043819
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
SMILESNC(=NO)C(CNCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)6-7-17-8-10(11(16)18-19)9-4-2-1-3-5-9/h1-5,10,17,19H,6-8H2,(H2,16,18)
InChIKeyOYHCBRVKYQYPGH-UHFFFAOYSA-N
XLogP2.06
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
CID 106429236
2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
CID 83121817
N'-hydroxy-2-phenyl-3-(prop-2-enylamino)propanimidamide
CID 77043643
1-phenyl-2-(3,3,3-trifluoropropylamino)ethanol
CID 60689484
N'-hydroxy-3-[3-(2-hydroxyethoxy)propylamino]-2-phenylpropanimidamide
CID 106311040
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 113464676
N'-hydroxy-2-phenyl-3-(3-pyrrolidin-1-ylpropylamino)propanimidamide
CID 77043951
3-[(2-chlorophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77044130
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
3-(cyclohexylmethylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043811
3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043527
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide?
The IUPAC name of N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide (CID 77043819) is N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide is NC(=NO)C(CNCCC(F)(F)F)c1ccccc1.
What is the InChIKey of N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide?
The InChIKey is OYHCBRVKYQYPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)6-7-17-8-10(11(16)18-19)9-4-2-1-3-5-9/h1-5,10,17,19H,6-8H2,(H2,16,18).
What are the key properties of N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide?
N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide has a molecular weight of 275.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide is sourced from PubChem (CID 77043819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).