3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide

C12H18FN3O2 — CID 77028803

IUPAC3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide
SMILESCCC(CO)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H18FN3O2/c1-2-10(7-17)15-6-9-4-3-8(5-11(9)13)12(14)16-18/h3-5,10,15,17-18H,2,6-7H2,1H3,(H2,14,16)
InChIKeyDXCDGSMQWRPQDP-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.78
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 77028803) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID77028803
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide
SMILESCCC(CO)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H18FN3O2/c1-2-10(7-17)15-6-9-4-3-8(5-11(9)13)12(14)16-18/h3-5,10,15,17-18H,2,6-7H2,1H3,(H2,14,16)
InChIKeyDXCDGSMQWRPQDP-UHFFFAOYSA-N
XLogP0.78
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide (CID 77028803) is 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide is CCC(CO)NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is DXCDGSMQWRPQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-2-10(7-17)15-6-9-4-3-8(5-11(9)13)12(14)16-18/h3-5,10,15,17-18H,2,6-7H2,1H3,(H2,14,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 255.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77028803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).