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

C11H12BrF4N3 — CID 107536524

IUPAC2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCC(F)(F)F)c(F)c1Br
InChIInChI=1S/C11H12BrF4N3/c1-19(5-4-11(14,15)16)7-3-2-6(10(17)18)8(12)9(7)13/h2-3H,4-5H2,1H3,(H3,17,18)
InChIKeyQDGYUVWZNJBISY-UHFFFAOYSA-N
MW342.13 g/mol
LogP3.26
Rot. Bonds4

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

2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide (PubChem CID 107536524) has the molecular formula C11H12BrF4N3 and a molecular weight of 342.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
PubChem CID107536524
Molecular FormulaC11H12BrF4N3
Molecular Weight342.13 g/mol
Exact Mass341.02
IUPAC Name2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCC(F)(F)F)c(F)c1Br
InChIInChI=1S/C11H12BrF4N3/c1-19(5-4-11(14,15)16)7-3-2-6(10(17)18)8(12)9(7)13/h2-3H,4-5H2,1H3,(H3,17,18)
InChIKeyQDGYUVWZNJBISY-UHFFFAOYSA-N
XLogP3.26
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 53.26
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-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 107532417
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 107536321
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 81278791
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
2-[methyl(3,3,3-trifluoropropyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875005
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
4-[bis(cyclopropylmethyl)amino]-2-bromo-3-fluorobenzenecarboximidamide
CID 107536514

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide (CID 107536524) is 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCC(F)(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
The InChIKey is QDGYUVWZNJBISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4N3/c1-19(5-4-11(14,15)16)7-3-2-6(10(17)18)8(12)9(7)13/h2-3H,4-5H2,1H3,(H3,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide has a molecular weight of 342.13 g/mol, XLogP of 3.26, 4 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(3,3,3-trifluoropropyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107536524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).