N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide

C16H17F3N3+ — CID 135737274

IUPACN'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide
SMILESCC(C)/N=C(/Nc1ccc[nH+]c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3/c1-11(2)21-15(22-14-7-4-8-20-10-14)12-5-3-6-13(9-12)16(17,18)19/h3-11H,1-2H3,(H,21,22)/p+1
InChIKeyGVTRTTIIBSQWMD-UHFFFAOYSA-O
MW308.33 g/mol
LogP3.79
Rot. Bonds3

About N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide

N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 135737274) has the molecular formula C16H17F3N3+ and a molecular weight of 308.33 g/mol. Its IUPAC name is N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID135737274
Molecular FormulaC16H17F3N3+
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC NameN'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide
SMILESCC(C)/N=C(/Nc1ccc[nH+]c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3/c1-11(2)21-15(22-14-7-4-8-20-10-14)12-5-3-6-13(9-12)16(17,18)19/h3-11H,1-2H3,(H,21,22)/p+1
InChIKeyGVTRTTIIBSQWMD-UHFFFAOYSA-O
XLogP3.79
TPSA38.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.79
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

N'-propan-2-yl-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboximidamide
CID 3421241
N-(4-fluorophenyl)-N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 2766783
N-(4-bromophenyl)-N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 2766802
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid
CID 67368661
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide (CID 135737274) is N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide is CC(C)/N=C(/Nc1ccc[nH+]c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is GVTRTTIIBSQWMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16F3N3/c1-11(2)21-15(22-14-7-4-8-20-10-14)12-5-3-6-13(9-12)16(17,18)19/h3-11H,1-2H3,(H,21,22)/p+1.
What are the key properties of N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide?
N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 308.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-N-pyridin-1-ium-3-yl-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 135737274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).