2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide

C13H19FN2O — CID 107118250

IUPAC2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COC(C)CCC)c1F
InChIInChI=1S/C13H19FN2O/c1-3-5-9(2)17-8-10-6-4-7-11(12(10)14)13(15)16/h4,6-7,9H,3,5,8H2,1-2H3,(H3,15,16)
InChIKeyLHLIMMZEKQWKOF-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.81
Rot. Bonds6

About 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide

2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 107118250) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
PubChem CID107118250
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COC(C)CCC)c1F
InChIInChI=1S/C13H19FN2O/c1-3-5-9(2)17-8-10-6-4-7-11(12(10)14)13(15)16/h4,6-7,9H,3,5,8H2,1-2H3,(H3,15,16)
InChIKeyLHLIMMZEKQWKOF-UHFFFAOYSA-N
XLogP2.81
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.81
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-(heptoxymethyl)benzenecarboximidamide
CID 107118150
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
CID 107116184
3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118138
3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118135
2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile
CID 107115256
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142
2-methoxy-4-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 106791408

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide (CID 107118250) is 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(COC(C)CCC)c1F.
What is the InChIKey of 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is LHLIMMZEKQWKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-3-5-9(2)17-8-10-6-4-7-11(12(10)14)13(15)16/h4,6-7,9H,3,5,8H2,1-2H3,(H3,15,16).
What are the key properties of 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide?
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 238.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 107118250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).