3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide

C14H22FN3O2 — CID 106350262

IUPAC3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
SMILESCC(C)C(CCO)NCc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C14H22FN3O2/c1-9(2)13(3-4-19)17-8-10-5-11(14(16)18-20)7-12(15)6-10/h5-7,9,13,17,19-20H,3-4,8H2,1-2H3,(H2,16,18)
InChIKeyCHRAEAHAFWRIAX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.42
Rot. Bonds7

About 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 106350262) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID106350262
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
SMILESCC(C)C(CCO)NCc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C14H22FN3O2/c1-9(2)13(3-4-19)17-8-10-5-11(14(16)18-20)7-12(15)6-10/h5-7,9,13,17,19-20H,3-4,8H2,1-2H3,(H2,16,18)
InChIKeyCHRAEAHAFWRIAX-UHFFFAOYSA-N
XLogP1.42
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.42
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

3-fluoro-N'-hydroxy-5-[[2-(2-hydroxyethyl)pentylamino]methyl]benzenecarboximidamide
CID 106115552
3-fluoro-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenol
CID 104879239
3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2-hydroxypropanamide
CID 106177135
3-[(4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 111469148
3-[(3,5-difluorophenyl)methylamino]butan-1-ol
CID 109482032
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298
2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345506
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzamide
CID 103700904
2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429105
3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429150

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide (CID 106350262) is 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide is CC(C)C(CCO)NCc1cc(F)cc(/C(N)=N/O)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is CHRAEAHAFWRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-9(2)13(3-4-19)17-8-10-5-11(14(16)18-20)7-12(15)6-10/h5-7,9,13,17,19-20H,3-4,8H2,1-2H3,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 283.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106350262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).