N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide

C12H15F3N2 — CID 63173587

IUPACN'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide
SMILESCCC/C(N)=N\Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2/c1-2-5-11(16)17-8-9-6-3-4-7-10(9)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,16,17)
InChIKeyHRQBJRLCFYZTNM-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.36
Rot. Bonds4

About N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide

N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide (PubChem CID 63173587) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide.

Molecular Properties

Compound NameN'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide
PubChem CID63173587
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC NameN'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide
SMILESCCC/C(N)=N\Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2/c1-2-5-11(16)17-8-9-6-3-4-7-10(9)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,16,17)
InChIKeyHRQBJRLCFYZTNM-UHFFFAOYSA-N
XLogP3.36
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide?
The IUPAC name of N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide (CID 63173587) is N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide.
What is the SMILES notation for N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide?
The canonical SMILES for N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide is CCC/C(N)=N\Cc1ccccc1C(F)(F)F.
What is the InChIKey of N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide?
The InChIKey is HRQBJRLCFYZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-2-5-11(16)17-8-9-6-3-4-7-10(9)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,16,17).
What are the key properties of N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide?
N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide has a molecular weight of 244.26 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide is sourced from PubChem (CID 63173587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).