2-fluoro-3-(heptoxymethyl)benzenecarboximidamide

C15H23FN2O — CID 107118150

IUPAC2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COCCCCCCC)c1F
InChIInChI=1S/C15H23FN2O/c1-2-3-4-5-6-10-19-11-12-8-7-9-13(14(12)16)15(17)18/h7-9H,2-6,10-11H2,1H3,(H3,17,18)
InChIKeyVXJUAECRFRLLBI-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.60
Rot. Bonds9

About 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide

2-fluoro-3-(heptoxymethyl)benzenecarboximidamide (PubChem CID 107118150) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
PubChem CID107118150
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COCCCCCCC)c1F
InChIInChI=1S/C15H23FN2O/c1-2-3-4-5-6-10-19-11-12-8-7-9-13(14(12)16)15(17)18/h7-9H,2-6,10-11H2,1H3,(H3,17,18)
InChIKeyVXJUAECRFRLLBI-UHFFFAOYSA-N
XLogP3.60
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
3-(hexoxymethyl)pyridine-2-carboximidamide
CID 62895257
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-(butoxymethyl)-5-fluorobenzenecarboximidamide
CID 63291033
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
3-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118212
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118138
4-(hexoxymethyl)benzenecarboximidamide
CID 29003065

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide (CID 107118150) is 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(COCCCCCCC)c1F.
What is the InChIKey of 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide?
The InChIKey is VXJUAECRFRLLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-2-3-4-5-6-10-19-11-12-8-7-9-13(14(12)16)15(17)18/h7-9H,2-6,10-11H2,1H3,(H3,17,18).
What are the key properties of 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide?
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide has a molecular weight of 266.36 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(heptoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 107118150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).