3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide

C12H16FN3O — CID 61226785

IUPAC3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
SMILESCC1CCN(c2ccc(C(N)=NO)cc2F)C1
InChIInChI=1S/C12H16FN3O/c1-8-4-5-16(7-8)11-3-2-9(6-10(11)13)12(14)15-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyCANNBANTXDQSGT-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.77
Rot. Bonds2

About 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide (PubChem CID 61226785) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
PubChem CID61226785
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
SMILESCC1CCN(c2ccc(C(N)=NO)cc2F)C1
InChIInChI=1S/C12H16FN3O/c1-8-4-5-16(7-8)11-3-2-9(6-10(11)13)12(14)15-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyCANNBANTXDQSGT-UHFFFAOYSA-N
XLogP1.77
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
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

4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77000724
4-(4-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 61421396
4-(2,6-dimethylthiomorpholin-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77020685
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 77024723
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
3-fluoro-N'-hydroxy-4-piperazin-1-ylbenzenecarboximidamide
CID 88870309
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
3-fluoro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76910257

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide (CID 61226785) is 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide is CC1CCN(c2ccc(C(N)=NO)cc2F)C1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide?
The InChIKey is CANNBANTXDQSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-8-4-5-16(7-8)11-3-2-9(6-10(11)13)12(14)15-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide has a molecular weight of 237.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 61226785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).