3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide

C16H17FN2O — CID 107118138

IUPAC3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cccc(CC)c2)c1F
InChIInChI=1S/C16H17FN2O/c1-2-11-5-3-7-13(9-11)20-10-12-6-4-8-14(15(12)17)16(18)19/h3-9H,2,10H2,1H3,(H3,18,19)
InChIKeyYGGNXWPYOBNYEL-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.25
Rot. Bonds5

About 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide

3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107118138) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
PubChem CID107118138
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cccc(CC)c2)c1F
InChIInChI=1S/C16H17FN2O/c1-2-11-5-3-7-13(9-11)20-10-12-6-4-8-14(15(12)17)16(18)19/h3-9H,2,10H2,1H3,(H3,18,19)
InChIKeyYGGNXWPYOBNYEL-UHFFFAOYSA-N
XLogP3.25
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.25
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-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 107118184
3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118238
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[(3-ethylphenoxy)methyl]-2-fluoroaniline
CID 107347892
3-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118213
3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118135
2-[(3-tert-butylphenoxy)methyl]benzenecarboximidamide
CID 43351837
3-[(2-bromophenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118102
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide (CID 107118138) is 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2cccc(CC)c2)c1F.
What is the InChIKey of 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is YGGNXWPYOBNYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-2-11-5-3-7-13(9-11)20-10-12-6-4-8-14(15(12)17)16(18)19/h3-9H,2,10H2,1H3,(H3,18,19).
What are the key properties of 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 272.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).