4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide

C15H14BrFN2O — CID 114483819

IUPAC4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(F)ccc2Br)c(C)c1
InChIInChI=1S/C15H14BrFN2O/c1-9-6-10(15(18)19)2-3-11(9)8-20-14-7-12(17)4-5-13(14)16/h2-7H,8H2,1H3,(H3,18,19)
InChIKeyAXLRRZUJHPQQJJ-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.76
Rot. Bonds4

About 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide

4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide (PubChem CID 114483819) has the molecular formula C15H14BrFN2O and a molecular weight of 337.19 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide
PubChem CID114483819
Molecular FormulaC15H14BrFN2O
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(F)ccc2Br)c(C)c1
InChIInChI=1S/C15H14BrFN2O/c1-9-6-10(15(18)19)2-3-11(9)8-20-14-7-12(17)4-5-13(14)16/h2-7H,8H2,1H3,(H3,18,19)
InChIKeyAXLRRZUJHPQQJJ-UHFFFAOYSA-N
XLogP3.76
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.76
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

4-[(2-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483695
4-[(4-fluoro-2-methylphenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 114346108
4-[(4-bromo-2-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483738
4-[(4-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483676
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483691
4-[(2-chloro-5-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483760
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657260
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
4-[(4-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483678
4-(2-bromophenoxy)-3-methylbenzenecarboximidamide
CID 54933599
4-[(2,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 55045519

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide (CID 114483819) is 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cc(F)ccc2Br)c(C)c1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide?
The InChIKey is AXLRRZUJHPQQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O/c1-9-6-10(15(18)19)2-3-11(9)8-20-14-7-12(17)4-5-13(14)16/h2-7H,8H2,1H3,(H3,18,19).
What are the key properties of 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide?
4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide has a molecular weight of 337.19 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114483819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).