4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide

C14H13BrFN3 — CID 114904547

IUPAC4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(C)c1ccccc1F
InChIInChI=1S/C14H13BrFN3/c1-19(12-5-3-2-4-11(12)16)13-8-9(15)6-7-10(13)14(17)18/h2-8H,1H3,(H3,17,18)
InChIKeyLBNZAVJQZQICGE-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.64
Rot. Bonds3

About 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide

4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide (PubChem CID 114904547) has the molecular formula C14H13BrFN3 and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide
PubChem CID114904547
Molecular FormulaC14H13BrFN3
Molecular Weight322.18 g/mol
Exact Mass321.03
IUPAC Name4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(C)c1ccccc1F
InChIInChI=1S/C14H13BrFN3/c1-19(12-5-3-2-4-11(12)16)13-8-9(15)6-7-10(13)14(17)18/h2-8H,1H3,(H3,17,18)
InChIKeyLBNZAVJQZQICGE-UHFFFAOYSA-N
XLogP3.64
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.64
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

4-bromo-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904389
5-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 114892900
4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
2-(aminomethyl)-4-bromo-N-(2-fluorophenyl)-N-methylaniline
CID 114889622
4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 114904502
4-(5-bromo-2-fluorophenoxy)-2-methylbenzenecarboximidamide
CID 114673658
4-bromo-2-[cyclopropyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114904512
4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904511
2-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]benzenecarboximidamide
CID 103582344
2-(4-bromo-2-fluorophenoxy)-4-methoxybenzenecarboximidamide
CID 81303138
2-(4-bromo-2-fluorophenoxy)-4-chlorobenzenecarboximidamide
CID 63093540
2-bromo-4-(4-bromo-2-fluorophenoxy)benzenecarboximidamide
CID 107279544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide (CID 114904547) is 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N(C)c1ccccc1F.
What is the InChIKey of 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide?
The InChIKey is LBNZAVJQZQICGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3/c1-19(12-5-3-2-4-11(12)16)13-8-9(15)6-7-10(13)14(17)18/h2-8H,1H3,(H3,17,18).
What are the key properties of 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide?
4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide has a molecular weight of 322.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide is sourced from PubChem (CID 114904547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).