3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide

C17H20ClFN4 — CID 145324142

IUPAC3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(CN2C=CN(C)/C2=C\C=C\CC)c(Cl)c1
InChIInChI=1S/C17H20ClFN4/c1-3-4-5-6-16-22(2)7-8-23(16)11-13-14(18)9-12(17(20)21)10-15(13)19/h4-10H,3,11H2,1-2H3,(H3,20,21)/b5-4+,16-6+
InChIKeyDVEVMDCHPRUOAY-TUQJRISCSA-N
MW334.83 g/mol
LogP3.79
Rot. Bonds5

About 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide

3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 145324142) has the molecular formula C17H20ClFN4 and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide
PubChem CID145324142
Molecular FormulaC17H20ClFN4
Molecular Weight334.83 g/mol
Exact Mass334.14
IUPAC Name3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(CN2C=CN(C)/C2=C\C=C\CC)c(Cl)c1
InChIInChI=1S/C17H20ClFN4/c1-3-4-5-6-16-22(2)7-8-23(16)11-13-14(18)9-12(17(20)21)10-15(13)19/h4-10H,3,11H2,1-2H3,(H3,20,21)/b5-4+,16-6+
InChIKeyDVEVMDCHPRUOAY-TUQJRISCSA-N
XLogP3.79
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide (CID 145324142) is 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(CN2C=CN(C)/C2=C\C=C\CC)c(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is DVEVMDCHPRUOAY-TUQJRISCSA-N. The full InChI is InChI=1S/C17H20ClFN4/c1-3-4-5-6-16-22(2)7-8-23(16)11-13-14(18)9-12(17(20)21)10-15(13)19/h4-10H,3,11H2,1-2H3,(H3,20,21)/b5-4+,16-6+.
What are the key properties of 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide?
3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 334.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 145324142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).