2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide

C12H16BrFN2O — CID 107536685

IUPAC2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCC(C)C)c(F)c1Br
InChIInChI=1S/C12H16BrFN2O/c1-7(2)5-6-17-9-4-3-8(12(15)16)10(13)11(9)14/h3-4,7H,5-6H2,1-2H3,(H3,15,16)
InChIKeyFHHOGASIIHJPOS-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.30
Rot. Bonds5

About 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide

2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide (PubChem CID 107536685) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
PubChem CID107536685
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCC(C)C)c(F)c1Br
InChIInChI=1S/C12H16BrFN2O/c1-7(2)5-6-17-9-4-3-8(12(15)16)10(13)11(9)14/h3-4,7H,5-6H2,1-2H3,(H3,15,16)
InChIKeyFHHOGASIIHJPOS-UHFFFAOYSA-N
XLogP3.30
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 53.30
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-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748
2-bromo-3-fluoro-4-(2-hydroxyethoxy)benzenecarboximidamide
CID 107536715
2-bromo-3-fluoro-4-(3-hydroxypropoxy)benzenecarboximidamide
CID 107536735
2-bromo-3-fluoro-4-methoxybenzenecarboximidamide
CID 107536678
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
CID 107536164
2-bromo-3-fluoro-4-(2-methoxyphenoxy)benzenecarboximidamide
CID 107536667
2-(4-methylpentoxy)benzenecarboximidamide
CID 29002875
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
2-bromo-4-(3-ethoxyphenoxy)-3-fluorobenzenecarboximidamide
CID 107536771
2-bromo-3-fluoro-4-(4-fluorophenoxy)benzenecarboximidamide
CID 107536662
2-bromo-4-(4-bromophenoxy)-3-fluorobenzenecarboximidamide
CID 107536654
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide (CID 107536685) is 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCC(C)C)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide?
The InChIKey is FHHOGASIIHJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-7(2)5-6-17-9-4-3-8(12(15)16)10(13)11(9)14/h3-4,7H,5-6H2,1-2H3,(H3,15,16).
What are the key properties of 2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide?
2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide has a molecular weight of 303.18 g/mol, XLogP of 3.30, 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-(3-methylbutoxy)benzenecarboximidamide is sourced from PubChem (CID 107536685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).