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

C13H18F3N3O — CID 103370036

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
SMILESCc1cccc([C@H](C)NCC(/C(N)=N/O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-8-4-3-5-10(6-8)9(2)18-7-11(12(17)19-20)13(14,15)16/h3-6,9,11,18,20H,7H2,1-2H3,(H2,17,19)/t9-,11?/m0/s1
InChIKeyUXZJPPKDODKYED-FTNKSUMCSA-N
MW289.30 g/mol
LogP2.57
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide (PubChem CID 103370036) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
PubChem CID103370036
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
SMILESCc1cccc([C@H](C)NCC(/C(N)=N/O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-8-4-3-5-10(6-8)9(2)18-7-11(12(17)19-20)13(14,15)16/h3-6,9,11,18,20H,7H2,1-2H3,(H2,17,19)/t9-,11?/m0/s1
InChIKeyUXZJPPKDODKYED-FTNKSUMCSA-N
XLogP2.57
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.57
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

3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
CID 103370044
2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
3,3,3-trifluoro-N'-hydroxy-2-[(1-pyridin-2-ylethylamino)methyl]propanimidamide
CID 103369637
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
CID 81360398
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
N'-hydroxy-2,2-dimethyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanimidamide
CID 106711462
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
CID 81368091
N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442499
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylanilino)methyl]propanimidamide
CID 103369562

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide (CID 103370036) is 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide is Cc1cccc([C@H](C)NCC(/C(N)=N/O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide?
The InChIKey is UXZJPPKDODKYED-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8-4-3-5-10(6-8)9(2)18-7-11(12(17)19-20)13(14,15)16/h3-6,9,11,18,20H,7H2,1-2H3,(H2,17,19)/t9-,11?/m0/s1.
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide has a molecular weight of 289.30 g/mol, XLogP of 2.57, 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-(3-methylphenyl)ethyl]amino]methyl]propanimidamide is sourced from PubChem (CID 103370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).