3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide

C12H16F3N3O — CID 103369723

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
SMILESC[C@H](NCC(/C(N)=N/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H16F3N3O/c1-8(9-5-3-2-4-6-9)17-7-10(11(16)18-19)12(13,14)15/h2-6,8,10,17,19H,7H2,1H3,(H2,16,18)/t8-,10?/m0/s1
InChIKeyFMTYJHQRMOYTGX-PEHGTWAWSA-N
MW275.27 g/mol
LogP2.26
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide (PubChem CID 103369723) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
PubChem CID103369723
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
SMILESC[C@H](NCC(/C(N)=N/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H16F3N3O/c1-8(9-5-3-2-4-6-9)17-7-10(11(16)18-19)12(13,14)15/h2-6,8,10,17,19H,7H2,1H3,(H2,16,18)/t8-,10?/m0/s1
InChIKeyFMTYJHQRMOYTGX-PEHGTWAWSA-N
XLogP2.26
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.26
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

2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369828
2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
CID 103370036
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
CID 103370044
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide
CID 103369455
3,3,3-trifluoro-N'-hydroxy-2-[(1-pyridin-2-ylethylamino)methyl]propanimidamide
CID 103369637
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylanilino)methyl]propanimidamide
CID 103369562
3,3,3-trifluoro-2-[[1-(furan-2-yl)propan-2-ylamino]methyl]-N'-hydroxypropanimidamide
CID 103369752

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide (CID 103369723) is 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide is C[C@H](NCC(/C(N)=N/O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide?
The InChIKey is FMTYJHQRMOYTGX-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-8(9-5-3-2-4-6-9)17-7-10(11(16)18-19)12(13,14)15/h2-6,8,10,17,19H,7H2,1H3,(H2,16,18)/t8-,10?/m0/s1.
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide has a molecular weight of 275.27 g/mol, XLogP of 2.26, 5 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-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide is sourced from PubChem (CID 103369723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).