3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide

C16H17FN2O — CID 107118135

IUPAC3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cccc(C)c2C)c1F
InChIInChI=1S/C16H17FN2O/c1-10-5-3-8-14(11(10)2)20-9-12-6-4-7-13(15(12)17)16(18)19/h3-8H,9H2,1-2H3,(H3,18,19)
InChIKeySZGXCJKCVYMVPR-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.31
Rot. Bonds4

About 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide

3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107118135) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
PubChem CID107118135
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cccc(C)c2C)c1F
InChIInChI=1S/C16H17FN2O/c1-10-5-3-8-14(11(10)2)20-9-12-6-4-7-13(15(12)17)16(18)19/h3-8H,9H2,1-2H3,(H3,18,19)
InChIKeySZGXCJKCVYMVPR-UHFFFAOYSA-N
XLogP3.31
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.31
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

3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[(2,3-dimethylphenoxy)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117609
3-[(2-bromophenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118102
2-[(2,3-difluorophenyl)methoxy]benzenecarboximidamide
CID 43658905
3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118238
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 107118184
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
CID 102668113
3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118138
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150
3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide (CID 107118135) is 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2cccc(C)c2C)c1F.
What is the InChIKey of 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is SZGXCJKCVYMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10-5-3-8-14(11(10)2)20-9-12-6-4-7-13(15(12)17)16(18)19/h3-8H,9H2,1-2H3,(H3,18,19).
What are the key properties of 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 272.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).