5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide

C17H16F4N2 — CID 123539445

IUPAC5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
SMILESCCc1ccc(F)c(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H16F4N2/c1-2-11-5-8-15(18)14(9-11)16(22)23-10-12-3-6-13(7-4-12)17(19,20)21/h3-9H,2,10H2,1H3,(H2,22,23)
InChIKeyKLPZLFLACFQCSG-UHFFFAOYSA-N
MW324.32 g/mol
LogP4.31
Rot. Bonds4

About 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide

5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide (PubChem CID 123539445) has the molecular formula C17H16F4N2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
PubChem CID123539445
Molecular FormulaC17H16F4N2
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
SMILESCCc1ccc(F)c(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H16F4N2/c1-2-11-5-8-15(18)14(9-11)16(22)23-10-12-3-6-13(7-4-12)17(19,20)21/h3-9H,2,10H2,1H3,(H2,22,23)
InChIKeyKLPZLFLACFQCSG-UHFFFAOYSA-N
XLogP4.31
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 54.31
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 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide (CID 123539445) is 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide is CCc1ccc(F)c(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is KLPZLFLACFQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2/c1-2-11-5-8-15(18)14(9-11)16(22)23-10-12-3-6-13(7-4-12)17(19,20)21/h3-9H,2,10H2,1H3,(H2,22,23).
What are the key properties of 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide?
5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 324.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 123539445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).