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

C9H16F3N3O — CID 103369635

IUPAC2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C1CC1
InChIInChI=1S/C9H16F3N3O/c1-5(6-2-3-6)14-4-7(8(13)15-16)9(10,11)12/h5-7,14,16H,2-4H2,1H3,(H2,13,15)
InChIKeyRSXZCFAVVKFQIG-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.30
Rot. Bonds5

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

2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369635) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369635
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C1CC1
InChIInChI=1S/C9H16F3N3O/c1-5(6-2-3-6)14-4-7(8(13)15-16)9(10,11)12/h5-7,14,16H,2-4H2,1H3,(H2,13,15)
InChIKeyRSXZCFAVVKFQIG-UHFFFAOYSA-N
XLogP1.30
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369635) is 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC(NCC(C(N)=NO)C(F)(F)F)C1CC1.
What is the InChIKey of 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is RSXZCFAVVKFQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-5(6-2-3-6)14-4-7(8(13)15-16)9(10,11)12/h5-7,14,16H,2-4H2,1H3,(H2,13,15).
What are the key properties of 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 239.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).