(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide

C13H15BrFN3O — CID 175735129

IUPAC(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide
SMILESCCOc1cc(Br)cc(F)c1N/N=C(\C#N)C(C)C
InChIInChI=1S/C13H15BrFN3O/c1-4-19-12-6-9(14)5-10(15)13(12)18-17-11(7-16)8(2)3/h5-6,8,18H,4H2,1-3H3/b17-11+
InChIKeyBJRVIWKZGBIDRJ-GZTJUZNOSA-N
MW328.19 g/mol
LogP3.93
Rot. Bonds5

About (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide

(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide (PubChem CID 175735129) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide
PubChem CID175735129
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide
SMILESCCOc1cc(Br)cc(F)c1N/N=C(\C#N)C(C)C
InChIInChI=1S/C13H15BrFN3O/c1-4-19-12-6-9(14)5-10(15)13(12)18-17-11(7-16)8(2)3/h5-6,8,18H,4H2,1-3H3/b17-11+
InChIKeyBJRVIWKZGBIDRJ-GZTJUZNOSA-N
XLogP3.93
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide
CID 175735130
2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169339272
2-[(2-ethoxy-3,5-difluorophenyl)hydrazinylidene]propanedinitrile
CID 169341879
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
ethyl (2Z)-2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
(4-bromo-2,6-difluorophenyl)-(2-ethoxyphenyl)methanol
CID 115795618
2-[(2,5-diethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341784
4-bromo-2-ethoxy-5-fluorophenol
CID 118800387
2-[(2-bromo-4-chloro-6-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169337375
4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline
CID 81094516
N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;ethane
CID 142598031

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide?
The IUPAC name of (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide (CID 175735129) is (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide?
The canonical SMILES for (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide is CCOc1cc(Br)cc(F)c1N/N=C(\C#N)C(C)C.
What is the InChIKey of (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide?
The InChIKey is BJRVIWKZGBIDRJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-4-19-12-6-9(14)5-10(15)13(12)18-17-11(7-16)8(2)3/h5-6,8,18H,4H2,1-3H3/b17-11+.
What are the key properties of (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide?
(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide has a molecular weight of 328.19 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide is sourced from PubChem (CID 175735129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).