2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide

C16H17BrFN3 — CID 107536523

IUPAC2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCc2ccccc2)c(F)c1Br
InChIInChI=1S/C16H17BrFN3/c1-21(10-9-11-5-3-2-4-6-11)13-8-7-12(16(19)20)14(17)15(13)18/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyFASGIBJPJLBDCN-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.55
Rot. Bonds5

About 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide

2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide (PubChem CID 107536523) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
PubChem CID107536523
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC Name2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCc2ccccc2)c(F)c1Br
InChIInChI=1S/C16H17BrFN3/c1-21(10-9-11-5-3-2-4-6-11)13-8-7-12(16(19)20)14(17)15(13)18/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyFASGIBJPJLBDCN-UHFFFAOYSA-N
XLogP3.55
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.55
H-Bond Donors ≤ 52
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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Related Compounds

2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
4-chloro-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 65486843
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 107536321
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 81278369
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
5-fluoro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 63673073
2-bromo-4-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzenecarboximidamide
CID 107536413
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide (CID 107536523) is 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCc2ccccc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The InChIKey is FASGIBJPJLBDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c1-21(10-9-11-5-3-2-4-6-11)13-8-7-12(16(19)20)14(17)15(13)18/h2-8H,9-10H2,1H3,(H3,19,20).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide has a molecular weight of 350.24 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107536523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).