N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide

C12H15F3N2 — CID 63174113

IUPACN'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide
SMILESCCC/C(N)=N\Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2/c1-2-3-11(16)17-8-9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3,(H2,16,17)
InChIKeyKNSYJQINQMXOGV-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.36
Rot. Bonds4

About N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide

N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide (PubChem CID 63174113) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide.

Molecular Properties

Compound NameN'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide
PubChem CID63174113
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC NameN'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide
SMILESCCC/C(N)=N\Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2/c1-2-3-11(16)17-8-9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3,(H2,16,17)
InChIKeyKNSYJQINQMXOGV-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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Related Compounds

[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea
CID 123648541
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
CID 144678459
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722385
N'-propyl-4-(trifluoromethyl)benzenecarboximidamide
CID 154723292
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777548
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
CID 144678118

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide?
The IUPAC name of N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide (CID 63174113) is N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide.
What is the SMILES notation for N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide?
The canonical SMILES for N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide is CCC/C(N)=N\Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide?
The InChIKey is KNSYJQINQMXOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-2-3-11(16)17-8-9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3,(H2,16,17).
What are the key properties of N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide?
N'-[[4-(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'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide is sourced from PubChem (CID 63174113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).