4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide

C12H15BrClFN2O — CID 114270919

IUPAC4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCOc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C12H15BrClFN2O/c1-12(2,11(16)17)3-4-18-10-6-9(15)7(13)5-8(10)14/h5-6H,3-4H2,1-2H3,(H3,16,17)
InChIKeyNKNDTFBXFXIBFF-UHFFFAOYSA-N
MW337.62 g/mol
LogP3.97
Rot. Bonds5

About 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide

4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide (PubChem CID 114270919) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide
PubChem CID114270919
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCOc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C12H15BrClFN2O/c1-12(2,11(16)17)3-4-18-10-6-9(15)7(13)5-8(10)14/h5-6H,3-4H2,1-2H3,(H3,16,17)
InChIKeyNKNDTFBXFXIBFF-UHFFFAOYSA-N
XLogP3.97
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide (CID 114270919) is 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCOc1cc(F)c(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide?
The InChIKey is NKNDTFBXFXIBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O/c1-12(2,11(16)17)3-4-18-10-6-9(15)7(13)5-8(10)14/h5-6H,3-4H2,1-2H3,(H3,16,17).
What are the key properties of 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide?
4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide has a molecular weight of 337.62 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-5-fluorophenoxy)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 114270919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).