4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide

C14H15BrF3N3O — CID 155353127

IUPAC4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILESC=N/C(=N\OCC1CCCN1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3N3O/c1-19-13(21-22-8-10-3-2-6-20-10)9-4-5-12(15)11(7-9)14(16,17)18/h4-5,7,10,20H,1-3,6,8H2/b21-13-
InChIKeyKGWVELRHPZNWPJ-BKUYFWCQSA-N
MW378.19 g/mol
LogP3.60
Rot. Bonds4

About 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide

4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 155353127) has the molecular formula C14H15BrF3N3O and a molecular weight of 378.19 g/mol. Its IUPAC name is 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID155353127
Molecular FormulaC14H15BrF3N3O
Molecular Weight378.19 g/mol
Exact Mass377.04
IUPAC Name4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILESC=N/C(=N\OCC1CCCN1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3N3O/c1-19-13(21-22-8-10-3-2-6-20-10)9-4-5-12(15)11(7-9)14(16,17)18/h4-5,7,10,20H,1-3,6,8H2/b21-13-
InChIKeyKGWVELRHPZNWPJ-BKUYFWCQSA-N
XLogP3.60
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide (CID 155353127) is 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide is C=N/C(=N\OCC1CCCN1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is KGWVELRHPZNWPJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C14H15BrF3N3O/c1-19-13(21-22-8-10-3-2-6-20-10)9-4-5-12(15)11(7-9)14(16,17)18/h4-5,7,10,20H,1-3,6,8H2/b21-13-.
What are the key properties of 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 378.19 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 155353127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).