3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide

C15H15BrFN3 — CID 82798791

IUPAC3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C15H15BrFN3/c1-2-20(12-6-4-11(17)5-7-12)14-8-3-10(15(18)19)9-13(14)16/h3-9H,2H2,1H3,(H3,18,19)
InChIKeyTYVSUUAHTZKSTM-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.03
Rot. Bonds4

About 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide

3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide (PubChem CID 82798791) has the molecular formula C15H15BrFN3 and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
PubChem CID82798791
Molecular FormulaC15H15BrFN3
Molecular Weight336.21 g/mol
Exact Mass335.04
IUPAC Name3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C15H15BrFN3/c1-2-20(12-6-4-11(17)5-7-12)14-8-3-10(15(18)19)9-13(14)16/h3-9H,2H2,1H3,(H3,18,19)
InChIKeyTYVSUUAHTZKSTM-UHFFFAOYSA-N
XLogP4.03
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.03
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

3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
3-bromo-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 82799311
4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
4-bromo-1-N-ethyl-5-fluoro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 66110346
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
CID 114888107
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide (CID 82798791) is 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide?
The InChIKey is TYVSUUAHTZKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3/c1-2-20(12-6-4-11(17)5-7-12)14-8-3-10(15(18)19)9-13(14)16/h3-9H,2H2,1H3,(H3,18,19).
What are the key properties of 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide?
3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide has a molecular weight of 336.21 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide is sourced from PubChem (CID 82798791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).