4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide

C9H9BrFN3 — CID 121451396

IUPAC4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1Cc2ccc(F)c(Br)c2C1
InChIInChI=1S/C9H9BrFN3/c10-8-6-4-14(9(12)13)3-5(6)1-2-7(8)11/h1-2H,3-4H2,(H3,12,13)
InChIKeyUGWAUTKAMCRLLU-UHFFFAOYSA-N
MW258.09 g/mol
LogP1.80
Rot. Bonds

About 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide

4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide (PubChem CID 121451396) has the molecular formula C9H9BrFN3 and a molecular weight of 258.09 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide.

Molecular Properties

Compound Name4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide
PubChem CID121451396
Molecular FormulaC9H9BrFN3
Molecular Weight258.09 g/mol
Exact Mass257.00
IUPAC Name4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1Cc2ccc(F)c(Br)c2C1
InChIInChI=1S/C9H9BrFN3/c10-8-6-4-14(9(12)13)3-5(6)1-2-7(8)11/h1-2H,3-4H2,(H3,12,13)
InChIKeyUGWAUTKAMCRLLU-UHFFFAOYSA-N
XLogP1.80
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 15720676
4-chloro-5-fluoro-2,3-dihydro-1H-indene-2-carboximidamide
CID 121451058
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481
4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037629
7-methoxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
CID 45262670
ethane;4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037628
(4-bromo-1,3-dihydroisoindol-2-yl)-(2-fluorophenyl)methanone
CID 172876011
4-methyl-1,4-diazepane-1-carboximidamide
CID 43209360
4-(1,3-dihydroisoindol-2-yl)-3-fluorobenzenecarboximidamide
CID 55050286
4-iminopyridine-1-carboximidamide
CID 154146981
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
CID 63179175
(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 44611419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide?
The IUPAC name of 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide (CID 121451396) is 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide.
What is the SMILES notation for 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide?
The canonical SMILES for 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide is [H]/N=C(\N)N1Cc2ccc(F)c(Br)c2C1.
What is the InChIKey of 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide?
The InChIKey is UGWAUTKAMCRLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3/c10-8-6-4-14(9(12)13)3-5(6)1-2-7(8)11/h1-2H,3-4H2,(H3,12,13).
What are the key properties of 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide?
4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide has a molecular weight of 258.09 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1,3-dihydroisoindole-2-carboximidamide is sourced from PubChem (CID 121451396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).