4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide

C17H18BrFN2 — CID 153326159

IUPAC4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide
SMILESC/N=C(\N)c1cc(C)c(Cc2cccc(Br)c2F)cc1C
InChIInChI=1S/C17H18BrFN2/c1-10-8-14(17(20)21-3)11(2)7-13(10)9-12-5-4-6-15(18)16(12)19/h4-8H,9H2,1-3H3,(H2,20,21)
InChIKeyHHMRMFLYFSKNAQ-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.13
Rot. Bonds3

About 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide

4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide (PubChem CID 153326159) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide
PubChem CID153326159
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC Name4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide
SMILESC/N=C(\N)c1cc(C)c(Cc2cccc(Br)c2F)cc1C
InChIInChI=1S/C17H18BrFN2/c1-10-8-14(17(20)21-3)11(2)7-13(10)9-12-5-4-6-15(18)16(12)19/h4-8H,9H2,1-3H3,(H2,20,21)
InChIKeyHHMRMFLYFSKNAQ-UHFFFAOYSA-N
XLogP4.13
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.13
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'}

Analyze 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide?
The IUPAC name of 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide (CID 153326159) is 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide.
What is the SMILES notation for 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide?
The canonical SMILES for 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide is C/N=C(\N)c1cc(C)c(Cc2cccc(Br)c2F)cc1C.
What is the InChIKey of 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide?
The InChIKey is HHMRMFLYFSKNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c1-10-8-14(17(20)21-3)11(2)7-13(10)9-12-5-4-6-15(18)16(12)19/h4-8H,9H2,1-3H3,(H2,20,21).
What are the key properties of 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide?
4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide has a molecular weight of 349.25 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-fluorophenyl)methyl]-N',2,5-trimethylbenzenecarboximidamide is sourced from PubChem (CID 153326159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).