N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide

C14H20F3N3O — CID 76911389

IUPACN'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide
SMILESCC(C)N(CCC(N)=NO)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O/c1-10(2)20(7-6-13(18)19-21)9-11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,18,19)
InChIKeyFJCZDNSSCJKYBK-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.05
Rot. Bonds6

About N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide

N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide (PubChem CID 76911389) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide
PubChem CID76911389
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC NameN'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide
SMILESCC(C)N(CCC(N)=NO)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O/c1-10(2)20(7-6-13(18)19-21)9-11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,18,19)
InChIKeyFJCZDNSSCJKYBK-UHFFFAOYSA-N
XLogP3.05
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
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 N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide (CID 76911389) is N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide is CC(C)N(CCC(N)=NO)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide?
The InChIKey is FJCZDNSSCJKYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-10(2)20(7-6-13(18)19-21)9-11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,18,19).
What are the key properties of N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide?
N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide has a molecular weight of 303.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[propan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanimidamide is sourced from PubChem (CID 76911389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).