3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide

C16H26FN3O — CID 77031772

IUPAC3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(C)(C)CC(C)(C)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C16H26FN3O/c1-15(2,3)10-16(4,5)19-9-12-7-6-11(8-13(12)17)14(18)20-21/h6-8,19,21H,9-10H2,1-5H3,(H2,18,20)
InChIKeyMUSCAPFQDVEMSY-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.22
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 77031772) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID77031772
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(C)(C)CC(C)(C)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C16H26FN3O/c1-15(2,3)10-16(4,5)19-9-12-7-6-11(8-13(12)17)14(18)20-21/h6-8,19,21H,9-10H2,1-5H3,(H2,18,20)
InChIKeyMUSCAPFQDVEMSY-UHFFFAOYSA-N
XLogP3.22
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293141
4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026559
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 102667453
4-[(3-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107635822

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide (CID 77031772) is 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide is CC(C)(C)CC(C)(C)NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is MUSCAPFQDVEMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-15(2,3)10-16(4,5)19-9-12-7-6-11(8-13(12)17)14(18)20-21/h6-8,19,21H,9-10H2,1-5H3,(H2,18,20).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 295.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77031772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).