3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide

C11H11FN4 — CID 24691944

IUPAC3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2ccnc2)c(F)c1
InChIInChI=1S/C11H11FN4/c12-10-5-8(11(13)14)1-2-9(10)6-16-4-3-15-7-16/h1-5,7H,6H2,(H3,13,14)
InChIKeyUMCJWUFJZRYARG-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.35
Rot. Bonds3

About 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide

3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide (PubChem CID 24691944) has the molecular formula C11H11FN4 and a molecular weight of 218.24 g/mol. Its IUPAC name is 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
PubChem CID24691944
Molecular FormulaC11H11FN4
Molecular Weight218.24 g/mol
Exact Mass218.10
IUPAC Name3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2ccnc2)c(F)c1
InChIInChI=1S/C11H11FN4/c12-10-5-8(11(13)14)1-2-9(10)6-16-4-3-15-7-16/h1-5,7H,6H2,(H3,13,14)
InChIKeyUMCJWUFJZRYARG-UHFFFAOYSA-N
XLogP1.35
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.35
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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Related Compounds

3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 61226960
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 55130589
2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617123
3-fluoro-4-[(4-propylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24709254
3-fluoro-4-(indazol-1-ylmethyl)benzenecarboximidamide
CID 62141885
1-[(2,4-difluorophenyl)methyl]indole-5-carboximidamide
CID 142911354
(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082
5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol
CID 71492325
3-fluoro-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarboximidamide
CID 43185472
3-fluoro-4-[(propylsulfamoylamino)methyl]benzenecarboximidamide
CID 114813290
4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide
CID 61000059

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide (CID 24691944) is 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2ccnc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide?
The InChIKey is UMCJWUFJZRYARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4/c12-10-5-8(11(13)14)1-2-9(10)6-16-4-3-15-7-16/h1-5,7H,6H2,(H3,13,14).
What are the key properties of 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide?
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide has a molecular weight of 218.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 24691944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).