3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide

C14H21FN2O3 — CID 106665828

IUPAC3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide
SMILESCOC(C)(C)CCOCc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C14H21FN2O3/c1-14(2,19-3)4-5-20-9-10-6-11(13(16)17-18)8-12(15)7-10/h6-8,18H,4-5,9H2,1-3H3,(H2,16,17)
InChIKeyAWVIQIUNYZKNOR-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.25
Rot. Bonds7

About 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide (PubChem CID 106665828) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide
PubChem CID106665828
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide
SMILESCOC(C)(C)CCOCc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C14H21FN2O3/c1-14(2,19-3)4-5-20-9-10-6-11(13(16)17-18)8-12(15)7-10/h6-8,18H,4-5,9H2,1-3H3,(H2,16,17)
InChIKeyAWVIQIUNYZKNOR-UHFFFAOYSA-N
XLogP2.25
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033917
3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 106665807
3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
CID 104567444
3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
CID 106668386
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750
3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402581
N'-hydroxy-2-(3-methoxy-3-methylbutoxy)ethanimidamide
CID 106665827
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
4-[(3-methoxy-3-methylbutoxy)methyl]pyridin-2-amine
CID 106667203
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
CID 107458332
3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
CID 106350262
3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2-hydroxypropanamide
CID 106177135

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide (CID 106665828) is 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide is COC(C)(C)CCOCc1cc(F)cc(/C(N)=N/O)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide?
The InChIKey is AWVIQIUNYZKNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-14(2,19-3)4-5-20-9-10-6-11(13(16)17-18)8-12(15)7-10/h6-8,18H,4-5,9H2,1-3H3,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide has a molecular weight of 284.33 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 106665828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).