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

C11H16FN3O2 — CID 77027333

IUPAC3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(CO)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C11H16FN3O2/c1-7(6-16)14-5-9-3-2-8(4-10(9)12)11(13)15-17/h2-4,7,14,16-17H,5-6H2,1H3,(H2,13,15)
InChIKeyGODOAMSGYPPEIG-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.39
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 77027333) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID77027333
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(CO)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C11H16FN3O2/c1-7(6-16)14-5-9-3-2-8(4-10(9)12)11(13)15-17/h2-4,7,14,16-17H,5-6H2,1H3,(H2,13,15)
InChIKeyGODOAMSGYPPEIG-UHFFFAOYSA-N
XLogP0.39
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.39
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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Related Compounds

(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol
CID 57395036
(2S)-2-[(4-fluorophenyl)methylamino]butan-1-ol
CID 961334
(2R)-2-[(4-fluorophenyl)methylamino]butan-1-ol
CID 961335
(2S)-2-[(2-fluorophenyl)methylamino]butan-1-ol
CID 1089241
(2R)-2-[(2-fluorophenyl)methylamino]butan-1-ol
CID 1089242
2-(2-Fluoro-benzylamino)-butan-1-ol
CID 3156002
2-{[(4-Fluorophenyl)methyl]amino}butan-1-ol
CID 4715991
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 18766198
2-{[(3-Fluorophenyl)methyl]amino}butan-1-ol
CID 20303688
(2S)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723166
(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169
2-{[(4-Fluorophenyl)methyl]amino}propan-1-ol
CID 43416632

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide (CID 77027333) is 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide is CC(CO)NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is GODOAMSGYPPEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-7(6-16)14-5-9-3-2-8(4-10(9)12)11(13)15-17/h2-4,7,14,16-17H,5-6H2,1H3,(H2,13,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 241.27 g/mol, XLogP of 0.39, 5 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-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77027333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).