4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide

C21H17F3N4 — CID 11849616

IUPAC4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N4/c22-21(23,24)18-11-16(12-1-5-14(6-2-12)19(25)26)9-10-17(18)13-3-7-15(8-4-13)20(27)28/h1-11H,(H3,25,26)(H3,27,28)
InChIKeyMHXKWVGYUCUFRR-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.61
Rot. Bonds4

About 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide

4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide (PubChem CID 11849616) has the molecular formula C21H17F3N4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide
PubChem CID11849616
Molecular FormulaC21H17F3N4
Molecular Weight382.39 g/mol
Exact Mass382.14
IUPAC Name4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N4/c22-21(23,24)18-11-16(12-1-5-14(6-2-12)19(25)26)9-10-17(18)13-3-7-15(8-4-13)20(27)28/h1-11H,(H3,25,26)(H3,27,28)
InChIKeyMHXKWVGYUCUFRR-UHFFFAOYSA-N
XLogP4.61
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The IUPAC name of 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide (CID 11849616) is 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The InChIKey is MHXKWVGYUCUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4/c22-21(23,24)18-11-16(12-1-5-14(6-2-12)19(25)26)9-10-17(18)13-3-7-15(8-4-13)20(27)28/h1-11H,(H3,25,26)(H3,27,28).
What are the key properties of 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide?
4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide has a molecular weight of 382.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbamimidoylphenyl)-3-(trifluoromethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 11849616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).