2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide

C11H12BrF3N2O — CID 103371088

IUPAC2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O/c12-8-3-1-2-7(4-8)5-18-6-9(10(16)17)11(13,14)15/h1-4,9H,5-6H2,(H3,16,17)
InChIKeyIAVLZGWBUBXAGU-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.08
Rot. Bonds5

About 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide

2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103371088) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide
PubChem CID103371088
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Name2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O/c12-8-3-1-2-7(4-8)5-18-6-9(10(16)17)11(13,14)15/h1-4,9H,5-6H2,(H3,16,17)
InChIKeyIAVLZGWBUBXAGU-UHFFFAOYSA-N
XLogP3.08
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.08
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

2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371058
3-[(3-bromophenyl)methoxymethyl]-5-fluorobenzenecarboximidamide
CID 82824732
2-[(3-bromophenyl)methoxy]ethanethioamide
CID 82827061
methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
CID 82828519
1-(3-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828468
2-[(3,5-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103370996
1-(2-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828389
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
1-[(3-bromophenyl)methoxy]-3-(methylamino)propan-2-ol
CID 82828408
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
3-[(3-bromophenyl)methoxy]-2-phenylpropanoic acid
CID 82825431

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide (CID 103371088) is 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COCc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is IAVLZGWBUBXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c12-8-3-1-2-7(4-8)5-18-6-9(10(16)17)11(13,14)15/h1-4,9H,5-6H2,(H3,16,17).
What are the key properties of 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide?
2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 325.13 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxymethyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).