4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide

C20H17FN4 — CID 11849614

IUPAC4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)c(F)c2)cc1
InChIInChI=1S/C20H17FN4/c21-18-11-16(12-1-5-14(6-2-12)19(22)23)9-10-17(18)13-3-7-15(8-4-13)20(24)25/h1-11H,(H3,22,23)(H3,24,25)
InChIKeyAPHCSYAFBQWRCT-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.73
Rot. Bonds4

About 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide

4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide (PubChem CID 11849614) has the molecular formula C20H17FN4 and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide
PubChem CID11849614
Molecular FormulaC20H17FN4
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)c(F)c2)cc1
InChIInChI=1S/C20H17FN4/c21-18-11-16(12-1-5-14(6-2-12)19(22)23)9-10-17(18)13-3-7-15(8-4-13)20(24)25/h1-11H,(H3,22,23)(H3,24,25)
InChIKeyAPHCSYAFBQWRCT-UHFFFAOYSA-N
XLogP3.73
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.73
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-fluorophenyl]benzenecarboximidamide?
The IUPAC name of 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide (CID 11849614) is 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)c(F)c2)cc1.
What is the InChIKey of 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide?
The InChIKey is APHCSYAFBQWRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4/c21-18-11-16(12-1-5-14(6-2-12)19(22)23)9-10-17(18)13-3-7-15(8-4-13)20(24)25/h1-11H,(H3,22,23)(H3,24,25).
What are the key properties of 4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide?
4-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]benzenecarboximidamide has a molecular weight of 332.38 g/mol, XLogP of 3.73, 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-fluorophenyl]benzenecarboximidamide is sourced from PubChem (CID 11849614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).