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

C13H18F3N3O2 — CID 103370044

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
SMILESCOc1cccc([C@H](C)NCC(/C(N)=N/O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O2/c1-8(9-4-3-5-10(6-9)21-2)18-7-11(12(17)19-20)13(14,15)16/h3-6,8,11,18,20H,7H2,1-2H3,(H2,17,19)/t8-,11?/m0/s1
InChIKeyZDZAFCXQQUOTNJ-YMNIQAILSA-N
MW305.30 g/mol
LogP2.27
Rot. Bonds6

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

3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide (PubChem CID 103370044) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
PubChem CID103370044
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
SMILESCOc1cccc([C@H](C)NCC(/C(N)=N/O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O2/c1-8(9-4-3-5-10(6-9)21-2)18-7-11(12(17)19-20)13(14,15)16/h3-6,8,11,18,20H,7H2,1-2H3,(H2,17,19)/t8-,11?/m0/s1
InChIKeyZDZAFCXQQUOTNJ-YMNIQAILSA-N
XLogP2.27
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide
CID 81373958
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116
2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
CID 81353793
1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 81373628
1-N-[1-(3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913145
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 107900149
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619
1-cyclopropyl-2-[1-(3-methoxyphenyl)ethylamino]ethanol
CID 63294846
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide (CID 103370044) is 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide is COc1cccc([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-methoxyphenyl)ethyl]amino]methyl]propanimidamide?
The InChIKey is ZDZAFCXQQUOTNJ-YMNIQAILSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8(9-4-3-5-10(6-9)21-2)18-7-11(12(17)19-20)13(14,15)16/h3-6,8,11,18,20H,7H2,1-2H3,(H2,17,19)/t8-,11?/m0/s1.
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide has a molecular weight of 305.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide is sourced from PubChem (CID 103370044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).