2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide

C12H14BrFN2O — CID 65492145

IUPAC2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2ccc(F)cc2Br)CC1
InChIInChI=1S/C12H14BrFN2O/c13-9-5-8(14)1-2-10(9)17-7-12(3-4-12)6-11(15)16/h1-2,5H,3-4,6-7H2,(H3,15,16)
InChIKeyJXNLVBJSMTYBRL-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.07
Rot. Bonds5

About 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide

2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide (PubChem CID 65492145) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
PubChem CID65492145
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2ccc(F)cc2Br)CC1
InChIInChI=1S/C12H14BrFN2O/c13-9-5-8(14)1-2-10(9)17-7-12(3-4-12)6-11(15)16/h1-2,5H,3-4,6-7H2,(H3,15,16)
InChIKeyJXNLVBJSMTYBRL-UHFFFAOYSA-N
XLogP3.07
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.07
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-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 103010460
2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493595
2-[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071095
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495996
2-[1-[(4-fluorophenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 65492573
2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493184
2-(2-bromo-4-fluorophenoxy)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751339
2-(2-bromo-4-fluorophenoxy)-N'-hydroxyethanimidamide
CID 24705176
2-[1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopropyl]ethanimidamide
CID 65495003
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
2,4-dibromo-1-[[1-(bromomethyl)cyclopropyl]methoxy]benzene
CID 65013825

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide (CID 65492145) is 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(COc2ccc(F)cc2Br)CC1.
What is the InChIKey of 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide?
The InChIKey is JXNLVBJSMTYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-9-5-8(14)1-2-10(9)17-7-12(3-4-12)6-11(15)16/h1-2,5H,3-4,6-7H2,(H3,15,16).
What are the key properties of 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide?
2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide has a molecular weight of 301.16 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65492145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).