3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide

C12H18F3N3OS — CID 103369328

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide
SMILESCC(C)N(Cc1cccs1)CC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H18F3N3OS/c1-8(2)18(6-9-4-3-5-20-9)7-10(11(16)17-19)12(13,14)15/h3-5,8,10,19H,6-7H2,1-2H3,(H2,16,17)
InChIKeyNBYDKLGSKLRCJL-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.88
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide (PubChem CID 103369328) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide
PubChem CID103369328
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide
SMILESCC(C)N(Cc1cccs1)CC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H18F3N3OS/c1-8(2)18(6-9-4-3-5-20-9)7-10(11(16)17-19)12(13,14)15/h3-5,8,10,19H,6-7H2,1-2H3,(H2,16,17)
InChIKeyNBYDKLGSKLRCJL-UHFFFAOYSA-N
XLogP2.88
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369312
(2S)-1-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932766
3,3,3-trifluoro-N'-hydroxy-2-[[3-hydroxypropyl(propan-2-yl)amino]methyl]propanimidamide
CID 103369340
3,3,3-trifluoro-N'-hydroxy-2-(thiophen-2-ylsulfanylmethyl)propanimidamide
CID 103371309
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
CID 103368611
2-ethyl-N'-propan-2-yl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 65232586
1-(2-aminophenyl)-2-[propan-2-yl(thiophen-2-ylmethyl)amino]ethanol
CID 62265973
N'-propan-2-yl-2-propyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 65232585
N-[[3-(aminomethyl)phenyl]methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61453411
1-ethoxy-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 63932948
2-N,2-dimethyl-1-N-propan-2-yl-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62847316
N-ethyl-2-methyl-N'-propan-2-yl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62463231

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide (CID 103369328) is 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide is CC(C)N(Cc1cccs1)CC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide?
The InChIKey is NBYDKLGSKLRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-8(2)18(6-9-4-3-5-20-9)7-10(11(16)17-19)12(13,14)15/h3-5,8,10,19H,6-7H2,1-2H3,(H2,16,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide has a molecular weight of 309.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).